4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one

C24H18ClN7O2 — CID 137294796

IUPAC4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=c1[nH]cnc2ncnc(N3CCC[C@H]3c3cc4cccc(Cl)c4c(=O)n3-c3cccnc3)c12
InChIInChI=1S/C24H18ClN7O2/c25-16-6-1-4-14-10-18(32(24(34)19(14)16)15-5-2-8-26-11-15)17-7-3-9-31(17)22-20-21(27-12-29-22)28-13-30-23(20)33/h1-2,4-6,8,10-13,17H,3,7,9H2,(H,27,28,29,30,33)/t17-/m0/s1
InChIKeyHDBYZAYYXYKJEL-KRWDZBQOSA-N
MW471.91 g/mol
LogP3.41
Rot. Bonds3

About 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one

4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137294796) has the molecular formula C24H18ClN7O2 and a molecular weight of 471.91 g/mol. Its IUPAC name is 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137294796
Molecular FormulaC24H18ClN7O2
Molecular Weight471.91 g/mol
Exact Mass471.12
IUPAC Name4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESO=c1[nH]cnc2ncnc(N3CCC[C@H]3c3cc4cccc(Cl)c4c(=O)n3-c3cccnc3)c12
InChIInChI=1S/C24H18ClN7O2/c25-16-6-1-4-14-10-18(32(24(34)19(14)16)15-5-2-8-26-11-15)17-7-3-9-31(17)22-20-21(27-12-29-22)28-13-30-23(20)33/h1-2,4-6,8,10-13,17H,3,7,9H2,(H,27,28,29,30,33)/t17-/m0/s1
InChIKeyHDBYZAYYXYKJEL-KRWDZBQOSA-N
XLogP3.41
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one with MolForge

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Related Compounds

2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137305394
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294825
4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137305400
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294801
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294823
5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321934
5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one
CID 90356544
5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide
CID 90356539
5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one;hydrobromide
CID 90356543
5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321634
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051645
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161196933

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137294796) is 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is O=c1[nH]cnc2ncnc(N3CCC[C@H]3c3cc4cccc(Cl)c4c(=O)n3-c3cccnc3)c12.
What is the InChIKey of 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is HDBYZAYYXYKJEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H18ClN7O2/c25-16-6-1-4-14-10-18(32(24(34)19(14)16)15-5-2-8-26-11-15)17-7-3-9-31(17)22-20-21(27-12-29-22)28-13-30-23(20)33/h1-2,4-6,8,10-13,17H,3,7,9H2,(H,27,28,29,30,33)/t17-/m0/s1.
What are the key properties of 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 471.91 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137294796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).