6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C32H37ClN6O — CID 70934036

IUPAC6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(C3CCCCC3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H37ClN6O/c1-3-39-30-24(19-28(31(39)40)27-14-9-23(20-29(27)33)22-7-5-4-6-8-22)21-34-32(36-30)35-25-10-12-26(13-11-25)38-17-15-37(2)16-18-38/h9-14,19-22H,3-8,15-18H2,1-2H3,(H,34,35,36)
InChIKeyWOFWAUWHORGLJV-UHFFFAOYSA-N
MW557.14 g/mol
LogP6.67
Rot. Bonds6

About 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934036) has the molecular formula C32H37ClN6O and a molecular weight of 557.14 g/mol. Its IUPAC name is 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934036
Molecular FormulaC32H37ClN6O
Molecular Weight557.14 g/mol
Exact Mass556.27
IUPAC Name6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(C3CCCCC3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H37ClN6O/c1-3-39-30-24(19-28(31(39)40)27-14-9-23(20-29(27)33)22-7-5-4-6-8-22)21-34-32(36-30)35-25-10-12-26(13-11-25)38-17-15-37(2)16-18-38/h9-14,19-22H,3-8,15-18H2,1-2H3,(H,34,35,36)
InChIKeyWOFWAUWHORGLJV-UHFFFAOYSA-N
XLogP6.67
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.14
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 157180833
6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 89474054
6-[2-chloro-4-(3H-pyrrol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934044
6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 86721955
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
CID 70934065
N-[5-[3-chloro-4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-pyridinyl]acetamide
CID 70934140
6-[2-chloro-4-(1H-indol-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934529
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 70934528
6-[2-chloro-4-(1H-pyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 123605882
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1H-pyrazol-4-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 70934521
6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 70934165
8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-2-piperidin-4-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 70934138

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934036) is 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(C3CCCCC3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WOFWAUWHORGLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O/c1-3-39-30-24(19-28(31(39)40)27-14-9-23(20-29(27)33)22-7-5-4-6-8-22)21-34-32(36-30)35-25-10-12-26(13-11-25)38-17-15-37(2)16-18-38/h9-14,19-22H,3-8,15-18H2,1-2H3,(H,34,35,36).
What are the key properties of 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 557.14 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-cyclohexylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).