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ASK120067

CAT: 0127-BUP06828-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06828-05Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1934259-00-3
Purity
=95%
Smiles
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2)n1

Chemical Information

Ask-120067
CAS Number1934259-00-3
PubChem CID121371196
IUPAC NameN-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
Molecular FormulaC29H32ClN7O2
Molecular Weight546.1
XLogP5.7
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count39
Formal Charge0
Complexity789
SMILES
CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=C(C(=N2)NC3=CC4=CC=CC=C4C=C3)Cl)OC
InChI
InChI=1S/C29H32ClN7O2/c1-6-27(38)33-23-16-24(26(39-5)17-25(23)37(4)14-13-36(2)3)34-29-31-18-22(30)28(35-29)32-21-12-11-19-9-7-8-10-20(19)15-21/h6-12,15-18H,1,13-14H2,2-5H3,(H,33,38)(H2,31,32,34,35)
InChIKey
QHPVTCLSVVUPOF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ask-120067
CAS: 1934259-00-3
CID: 121371196
Formula: C29H32ClN7O2
MW: 546.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.1
XLogP35.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass545.2306010
Monoisotopic Mass545.2306010
Topological Polar Surface Area94.7 Ų
Heavy Atom Count39
Formal Charge0
Complexity789
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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