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BPR1J-340

CAT: 0013-GTR19209072-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209072-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BPR1J-340
CAS Number
1395051-72-5
Field of Research
Cardiovascular Research, Cell Biology, Signal Transduction
Smiles
N (C (=O) C1=CC=C (CN2CCN (C) CC2) C=C1) C=3C=C (NN3) C4=CC=C (CNC (NC=5C=C (CC) ON5) =O) C=C4
Molecular Formula
C29H34N8O3
Molecular Weight
542.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 60198949
CAS Number1395051-72-5
PubChem CID60198949
IUPAC NameN-[5-[4-[[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Molecular FormulaC29H34N8O3
Molecular Weight542.6
XLogP2.8
Topological Polar Surface Area131
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity809
SMILES
CCC1=CC(=NO1)NC(=O)NCC2=CC=C(C=C2)C3=CC(=NN3)NC(=O)C4=CC=C(C=C4)CN5CCN(CC5)C
InChI
InChI=1S/C29H34N8O3/c1-3-24-16-27(35-40-24)32-29(39)30-18-20-4-8-22(9-5-20)25-17-26(34-33-25)31-28(38)23-10-6-21(7-11-23)19-37-14-12-36(2)13-15-37/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H2,30,32,35,39)(H2,31,33,34,38)
InChIKey
VHFDRDHFZFLAAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 60198949
CAS: 1395051-72-5
CID: 60198949
Formula: C29H34N8O3
MW: 542.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.6
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass542.27538698
Monoisotopic Mass542.27538698
Topological Polar Surface Area131 Ų
Heavy Atom Count40
Formal Charge0
Complexity809
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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