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FIIN-2

CAT: 0607-A8696-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-A8696-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Irreversible inhibitor of FGFR
CAS Number
1633044-56-0
Product Name Alternative
N-(4-((3-(3,5-dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methyl)phenyl)acrylamide
Field of Research
Tyrosine Kinase EGFR
Purity
0.9943
Form
A solid
Solubility
≥31.75 mg/mL in DMSO; insoluble in H2O; ≥3.39 mg/mL in EtOH with gentle warming
Smiles
O=C(C=C)NC1=CC=C(CN2C(N(C3=CC(OC)=CC(OC)=C3)CC4=CN=C(NC5=CC=C(N6CCN(C)CC6)C=C5)N=C42)=O)C=C1
Molecular Formula
C35H38N8O4
Molecular Weight
634.73
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-(4-((3-(3,5-Dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methyl)phenyl)acrylamide
CAS Number1633044-56-0
PubChem CID91825767
IUPAC NameN-[4-[[3-(3,5-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
Molecular FormulaC35H38N8O4
Molecular Weight634.7
XLogP4
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count47
Formal Charge0
Complexity1030
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4CN(C(=O)N(C4=N3)CC5=CC=C(C=C5)NC(=O)C=C)C6=CC(=CC(=C6)OC)OC
InChI
InChI=1S/C35H38N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h5-13,18-21H,1,14-17,22-23H2,2-4H3,(H,37,44)(H,36,38,39)
InChIKey
DVBPRWJMHURKHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-((3-(3,5-Dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methyl)phenyl)acrylamide
CAS: 1633044-56-0
CID: 91825767
Formula: C35H38N8O4
MW: 634.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight634.7
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass634.30160172
Monoisotopic Mass634.30160172
Topological Polar Surface Area115 Ų
Heavy Atom Count47
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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