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

C23H18ClN9O2 — CID 137294825

IUPAC2-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
SMILESNc1nc(N2CCC[C@H]2c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)c2c(=O)[nH]cnc2n1
InChIInChI=1S/C23H18ClN9O2/c24-13-5-1-6-14-16(13)22(35)33(12-4-2-8-26-10-12)19(29-14)15-7-3-9-32(15)20-17-18(30-23(25)31-20)27-11-28-21(17)34/h1-2,4-6,8,10-11,15H,3,7,9H2,(H3,25,27,28,30,31,34)/t15-/m0/s1
InChIKeyKMXSHRFTKFGDSO-HNNXBMFYSA-N
MW487.91 g/mol
LogP2.38
Rot. Bonds3

About 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

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 (PubChem CID 137294825) has the molecular formula C23H18ClN9O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID137294825
Molecular FormulaC23H18ClN9O2
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC Name2-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
SMILESNc1nc(N2CCC[C@H]2c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)c2c(=O)[nH]cnc2n1
InChIInChI=1S/C23H18ClN9O2/c24-13-5-1-6-14-16(13)22(35)33(12-4-2-8-26-10-12)19(29-14)15-7-3-9-32(15)20-17-18(30-23(25)31-20)27-11-28-21(17)34/h1-2,4-6,8,10-11,15H,3,7,9H2,(H3,25,27,28,30,31,34)/t15-/m0/s1
InChIKeyKMXSHRFTKFGDSO-HNNXBMFYSA-N
XLogP2.38
TPSA148.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
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
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-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294796
2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
CID 90356657
2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one
CID 90356818
5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321934
4-amino-6-[(2S)-2-[5-chloro-3-(6-methoxy-3-pyridinyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 78321311
5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321634
4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 134427741
5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one
CID 90356544
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(N2CCC[C@H]2c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)c2c(=O)[nH]cnc2n1.
What is the InChIKey of 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?
The InChIKey is KMXSHRFTKFGDSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18ClN9O2/c24-13-5-1-6-14-16(13)22(35)33(12-4-2-8-26-10-12)19(29-14)15-7-3-9-32(15)20-17-18(30-23(25)31-20)27-11-28-21(17)34/h1-2,4-6,8,10-11,15H,3,7,9H2,(H3,25,27,28,30,31,34)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.91 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137294825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).