4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one

C33H27ClN6O3 — CID 134433511

IUPAC4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one
SMILESCOc1ccc(Cn2ccc(=O)c3c(N4CCCC4c4nc5cccc(Cl)c5c(=O)n4-c4ccccc4)ncnc32)cc1
InChIInChI=1S/C33H27ClN6O3/c1-43-23-14-12-21(13-15-23)19-38-18-16-27(41)29-31(38)35-20-36-32(29)39-17-6-11-26(39)30-37-25-10-5-9-24(34)28(25)33(42)40(30)22-7-3-2-4-8-22/h2-5,7-10,12-16,18,20,26H,6,11,17,19H2,1H3
InChIKeyFSIRTOTYPBBGIY-UHFFFAOYSA-N
MW591.07 g/mol
LogP5.54
Rot. Bonds6

About 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one

4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one (PubChem CID 134433511) has the molecular formula C33H27ClN6O3 and a molecular weight of 591.07 g/mol. Its IUPAC name is 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one
PubChem CID134433511
Molecular FormulaC33H27ClN6O3
Molecular Weight591.07 g/mol
Exact Mass590.18
IUPAC Name4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one
SMILESCOc1ccc(Cn2ccc(=O)c3c(N4CCCC4c4nc5cccc(Cl)c5c(=O)n4-c4ccccc4)ncnc32)cc1
InChIInChI=1S/C33H27ClN6O3/c1-43-23-14-12-21(13-15-23)19-38-18-16-27(41)29-31(38)35-20-36-32(29)39-17-6-11-26(39)30-37-25-10-5-9-24(34)28(25)33(42)40(30)22-7-3-2-4-8-22/h2-5,7-10,12-16,18,20,26H,6,11,17,19H2,1H3
InChIKeyFSIRTOTYPBBGIY-UHFFFAOYSA-N
XLogP5.54
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.07
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one (CID 134433511) is 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one is COc1ccc(Cn2ccc(=O)c3c(N4CCCC4c4nc5cccc(Cl)c5c(=O)n4-c4ccccc4)ncnc32)cc1.
What is the InChIKey of 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is FSIRTOTYPBBGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN6O3/c1-43-23-14-12-21(13-15-23)19-38-18-16-27(41)29-31(38)35-20-36-32(29)39-17-6-11-26(39)30-37-25-10-5-9-24(34)28(25)33(42)40(30)22-7-3-2-4-8-22/h2-5,7-10,12-16,18,20,26H,6,11,17,19H2,1H3.
What are the key properties of 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one?
4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 591.07 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 134433511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).