IPI3063

CAT: 0926-BI166428-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-BI166428-02Size:5 mg

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CAS Number

1425043-73-7

Smiles

C[C@@H] (C1=CC2=C (C (=CC=C2) C3=CN (C (=O) C=C3) C) C (=O) N1C (C) C) NC4=NC=NC (=C4C#N) N

Molecular Formula

C25H25N7O2

Molecular Weight

455.51 g/mol

Controlled

Chemical Information

(S)-4-Amino-6-((1-(2-isopropyl-8-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1-oxo-1,2-dihydroisoquinolin-3-yl)ethyl)amino)pyrimidine-5-carbonitrile

CAS Number	1425043-73-7
PubChem CID	71276090
IUPAC Name	4-amino-6-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
Molecular Formula	C25H25N7O2
Molecular Weight	455.5
XLogP	2.4
Topological Polar Surface Area	128
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	34
Formal Charge	0
Complexity	962

SMILES

C[C@@H](C1=CC2=C(C(=CC=C2)C3=CN(C(=O)C=C3)C)C(=O)N1C(C)C)NC4=NC=NC(=C4C#N)N

InChI

InChI=1S/C25H25N7O2/c1-14(2)32-20(15(3)30-24-19(11-26)23(27)28-13-29-24)10-16-6-5-7-18(22(16)25(32)34)17-8-9-21(33)31(4)12-17/h5-10,12-15H,1-4H3,(H3,27,28,29,30)/t15-/m0/s1

InChIKey

OBHAYOJCPNWKBL-HNNXBMFYSA-N

Chemical Structure

2D Structure

CAS: 1425043-73-7

CID: 71276090

Formula: C25H25N7O2

MW: 455.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	455.5
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	455.20697307
Monoisotopic Mass	455.20697307
Topological Polar Surface Area	128 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	962
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

IPI3063

Chemical Information

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