6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C31H33Cl2N5O — CID 157180833

IUPAC6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2c(Cl)cc(C3CCCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21
InChIInChI=1S/C31H33Cl2N5O/c1-3-38-29-23(14-25(30(38)39)28-26(32)15-22(16-27(28)33)19-6-4-5-7-19)17-34-31(36-29)35-24-10-8-20(9-11-24)21-12-13-37(2)18-21/h8-11,14-17,19,21H,3-7,12-13,18H2,1-2H3,(H,34,35,36)
InChIKeySKYVCORDDYLTEQ-UHFFFAOYSA-N
MW562.55 g/mol
LogP7.61
Rot. Bonds6

About 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157180833) has the molecular formula C31H33Cl2N5O and a molecular weight of 562.55 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID157180833
Molecular FormulaC31H33Cl2N5O
Molecular Weight562.55 g/mol
Exact Mass561.21
IUPAC Name6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2c(Cl)cc(C3CCCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21
InChIInChI=1S/C31H33Cl2N5O/c1-3-38-29-23(14-25(30(38)39)28-26(32)15-22(16-27(28)33)19-6-4-5-7-19)17-34-31(36-29)35-24-10-8-20(9-11-24)21-12-13-37(2)18-21/h8-11,14-17,19,21H,3-7,12-13,18H2,1-2H3,(H,34,35,36)
InChIKeySKYVCORDDYLTEQ-UHFFFAOYSA-N
XLogP7.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 90213114
6-(2,6-dichloro-4-pyrrolidin-3-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 71249838
6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934036
8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
CID 89474107
6-(2,6-dichlorophenyl)-8-ethyl-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 5327890
6-[2-chloro-4-(6-methyl-3-pyridinyl)phenyl]-8-ethyl-2-[4-(1-propan-2-ylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 89473909
8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 70934323
6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 70934563
6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
CID 71249742
6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 71249747
6-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 51354239
6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclopropyl-3-fluoro-2-pyridinyl)-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclopropyl-3-fluoro-2-pyridinyl)-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 160969960

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 157180833) is 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2c(Cl)cc(C3CCCC3)cc2Cl)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21.
What is the InChIKey of 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SKYVCORDDYLTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5O/c1-3-38-29-23(14-25(30(38)39)28-26(32)15-22(16-27(28)33)19-6-4-5-7-19)17-34-31(36-29)35-24-10-8-20(9-11-24)21-12-13-37(2)18-21/h8-11,14-17,19,21H,3-7,12-13,18H2,1-2H3,(H,34,35,36).
What are the key properties of 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 562.55 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157180833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).