BPR1J-340

CAT: 0013-GTR19209072-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19209072-02Size:50 mg

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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 Number	1395051-72-5
PubChem CID	60198949
IUPAC Name	N-[5-[4-[[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Molecular Formula	C29H34N8O3
Molecular Weight	542.6
XLogP	2.8
Topological Polar Surface Area	131
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	40
Formal Charge	0
Complexity	809

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

CAS: 1395051-72-5

CID: 60198949

Formula: C29H34N8O3

MW: 542.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	542.6
XLogP3	2.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	542.27538698
Monoisotopic Mass	542.27538698
Topological Polar Surface Area	131 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	809
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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