3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one

C37H32N8O3 — CID 71232912

IUPAC3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
SMILESCOc1ccc(CNc2nc(N[C@@H](C)c3cc4cccc(-c5cnc(OC)nc5)c4c(=O)n3-c3ccccc3)c3ncccc3n2)cc1
InChIInChI=1S/C37H32N8O3/c1-23(42-34-33-30(13-8-18-38-33)43-36(44-34)39-20-24-14-16-28(47-2)17-15-24)31-19-25-9-7-12-29(26-21-40-37(48-3)41-22-26)32(25)35(46)45(31)27-10-5-4-6-11-27/h4-19,21-23H,20H2,1-3H3,(H2,39,42,43,44)/t23-/m0/s1
InChIKeyKTWLYOONQSHPMZ-QHCPKHFHSA-N
MW636.72 g/mol
LogP6.59
Rot. Bonds10

About 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one

3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (PubChem CID 71232912) has the molecular formula C37H32N8O3 and a molecular weight of 636.72 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
PubChem CID71232912
Molecular FormulaC37H32N8O3
Molecular Weight636.72 g/mol
Exact Mass636.26
IUPAC Name3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
SMILESCOc1ccc(CNc2nc(N[C@@H](C)c3cc4cccc(-c5cnc(OC)nc5)c4c(=O)n3-c3ccccc3)c3ncccc3n2)cc1
InChIInChI=1S/C37H32N8O3/c1-23(42-34-33-30(13-8-18-38-33)43-36(44-34)39-20-24-14-16-28(47-2)17-15-24)31-19-25-9-7-12-29(26-21-40-37(48-3)41-22-26)32(25)35(46)45(31)27-10-5-4-6-11-27/h4-19,21-23H,20H2,1-3H3,(H2,39,42,43,44)/t23-/m0/s1
InChIKeyKTWLYOONQSHPMZ-QHCPKHFHSA-N
XLogP6.59
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

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[4-[4-(4-Fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
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CID 11374836
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CID 44426286
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CID 44426287
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CID 44426288
4-(2-methyl-4-(6-morpholinopyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)-N-neopentylbenzamide
CID 44426290
4-(2-methyl-4-(6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)-N-neopentylbenzamide
CID 44426291
13-(3-Imidazol-1-ylpropylamino)-9-[2-(4-methoxyphenyl)ethyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
CID 46842282

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (CID 71232912) is 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is COc1ccc(CNc2nc(N[C@@H](C)c3cc4cccc(-c5cnc(OC)nc5)c4c(=O)n3-c3ccccc3)c3ncccc3n2)cc1.
What is the InChIKey of 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The InChIKey is KTWLYOONQSHPMZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H32N8O3/c1-23(42-34-33-30(13-8-18-38-33)43-36(44-34)39-20-24-14-16-28(47-2)17-15-24)31-19-25-9-7-12-29(26-21-40-37(48-3)41-22-26)32(25)35(46)45(31)27-10-5-4-6-11-27/h4-19,21-23H,20H2,1-3H3,(H2,39,42,43,44)/t23-/m0/s1.
What are the key properties of 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one has a molecular weight of 636.72 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-[(4-methoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71232912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).