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

C25H20ClN7O2 — CID 137305394

IUPAC2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESNc1nc(N2CCCC2c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2c(=O)[nH]cnc2n1
InChIInChI=1S/C25H20ClN7O2/c26-16-9-4-6-14-12-18(33(24(35)19(14)16)15-7-2-1-3-8-15)17-10-5-11-32(17)22-20-21(30-25(27)31-22)28-13-29-23(20)34/h1-4,6-9,12-13,17H,5,10-11H2,(H3,27,28,29,30,31,34)
InChIKeyMLJNHMVEDFWUGT-UHFFFAOYSA-N
MW485.94 g/mol
LogP3.59
Rot. Bonds3

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

2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137305394) has the molecular formula C25H20ClN7O2 and a molecular weight of 485.94 g/mol. Its IUPAC name is 2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137305394
Molecular FormulaC25H20ClN7O2
Molecular Weight485.94 g/mol
Exact Mass485.14
IUPAC Name2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESNc1nc(N2CCCC2c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2c(=O)[nH]cnc2n1
InChIInChI=1S/C25H20ClN7O2/c26-16-9-4-6-14-12-18(33(24(35)19(14)16)15-7-2-1-3-8-15)17-10-5-11-32(17)22-20-21(30-25(27)31-22)28-13-29-23(20)34/h1-4,6-9,12-13,17H,5,10-11H2,(H3,27,28,29,30,31,34)
InChIKeyMLJNHMVEDFWUGT-UHFFFAOYSA-N
XLogP3.59
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
CID 90356657
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-[(2S)-1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159391912
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294814
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;2-fluoro-7H-purin-6-amine
CID 144620561
2-amino-4-[2-(8-chloro-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl)pyrrolidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one
CID 118445986
6-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-7H-purin-2-amine
CID 75506024
5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321934

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 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) is 2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is Nc1nc(N2CCCC2c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2c(=O)[nH]cnc2n1.
What is the InChIKey of 2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is MLJNHMVEDFWUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O2/c26-16-9-4-6-14-12-18(33(24(35)19(14)16)15-7-2-1-3-8-15)17-10-5-11-32(17)22-20-21(30-25(27)31-22)28-13-29-23(20)34/h1-4,6-9,12-13,17H,5,10-11H2,(H3,27,28,29,30,31,34).
What are the key properties of 2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 485.94 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137305394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).