6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158822047) has the molecular formula C98H112Cl3FN20O6S and a molecular weight of 1823.53 g/mol. Its IUPAC name is 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID	158822047
Molecular Formula	C98H112Cl3FN20O6S
Molecular Weight	1823.53 g/mol
Exact Mass	1820.78
IUPAC Name	6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILES	CC(C)n1c(=O)c(-c2csc(C3CCCN3)n2)cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc21.CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCC6)cc5Cl)c(=O)n(C5CCCC5)c4n3)cc2F)CCN1.O=C(Cn1c(=O)c(-c2c(Cl)cc(C3CCNCC3)cc2Cl)cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc21)N1CCCC1
InChI	InChI=1S/C35H39Cl2N7O3.C34H38ClFN6O.C29H35N7O2S/c36-29-18-23(22-7-11-38-12-8-22)19-30(37)32(29)28-17-24-20-40-35(41-25-3-5-26(6-4-25)47-27-9-13-39-14-10-27)42-33(24)44(34(28)46)21-31(45)43-15-1-2-16-43;1-21-20-41(15-14-37-21)31-13-11-25(18-30(31)36)39-34-38-19-24-16-28(33(43)42(32(24)40-34)26-8-4-5-9-26)27-12-10-23(17-29(27)35)22-6-2-3-7-22;1-18(2)36-26-19(15-23(28(36)37)25-17-39-27(33-25)24-5-4-12-30-24)16-31-29(34-26)32-20-6-8-21(9-7-20)38-22-10-13-35(3)14-11-22/h3-6,17-20,22,27,38-39H,1-2,7-16,21H2,(H,40,41,42);10-13,16-19,21-22,26,37H,2-9,14-15,20H2,1H3,(H,38,39,40);6-9,15-18,22,24,30H,4-5,10-14H2,1-3H3,(H,31,32,34)
InChIKey	IVZMDAVSKAZSFT-UHFFFAOYSA-N
XLogP	18.43
TPSA	285.69 Å²
H-Bond Donors	7
H-Bond Acceptors	26
Rotatable Bonds	21
Heavy Atoms	129
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1823.53
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Analyze 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 158822047) is 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one is CC(C)n1c(=O)c(-c2csc(C3CCCN3)n2)cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc21.CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCC6)cc5Cl)c(=O)n(C5CCCC5)c4n3)cc2F)CCN1.O=C(Cn1c(=O)c(-c2c(Cl)cc(C3CCNCC3)cc2Cl)cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc21)N1CCCC1.

What is the InChIKey of 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IVZMDAVSKAZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N7O3.C34H38ClFN6O.C29H35N7O2S/c36-29-18-23(22-7-11-38-12-8-22)19-30(37)32(29)28-17-24-20-40-35(41-25-3-5-26(6-4-25)47-27-9-13-39-14-10-27)42-33(24)44(34(28)46)21-31(45)43-15-1-2-16-43;1-21-20-41(15-14-37-21)31-13-11-25(18-30(31)36)39-34-38-19-24-16-28(33(43)42(32(24)40-34)26-8-4-5-9-26)27-12-10-23(17-29(27)35)22-6-2-3-7-22;1-18(2)36-26-19(15-23(28(36)37)25-17-39-27(33-25)24-5-4-12-30-24)16-31-29(34-26)32-20-6-8-21(9-7-20)38-22-10-13-35(3)14-11-22/h3-6,17-20,22,27,38-39H,1-2,7-16,21H2,(H,40,41,42);10-13,16-19,21-22,26,37H,2-9,14-15,20H2,1H3,(H,38,39,40);6-9,15-18,22,24,30H,4-5,10-14H2,1-3H3,(H,31,32,34).

What are the key properties of 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 6-(2-chloro-4-cyclopentylphenyl)-8-cyclopentyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;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;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-propan-2-yl-6-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158822047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).