6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

C127H132N34O8S2 — CID 159801846

About 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159801846) has the molecular formula C127H132N34O8S2 and a molecular weight of 2326.82 g/mol. Its IUPAC name is 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159801846
• Molecular Formula: C127H132N34O8S2
• Molecular Weight: 2326.82 g/mol
• Exact Mass: 2325.04
• IUPAC Name: 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C.Cn1nnnc1-c1ccccc1-c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2nccs2)c1=O.O=C(Cn1c(=O)c(-c2ccc(-c3nccs3)cn2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21)N1CCCC1.O=c1c(-c2ccc(C3=CCC=C3)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1CC1CCOCC1.O=c1c(-c2cnc(C3=CCN=C3)nc2)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1CCN1CCOCC1
• InChI: InChI=1S/C34H36N6O2.C31H33N9O3.C31H31N9O2S.C30H28N10OS.CH4/c41-33-31(27-7-5-26(6-8-27)25-3-1-2-4-25)21-28-22-36-34(38-32(28)40(33)23-24-13-19-42-20-14-24)37-29-9-11-30(12-10-29)39-17-15-35-16-18-39;41-30-27(23-18-34-28(35-19-23)21-5-7-32-16-21)15-22-17-36-31(38-29(22)40(30)10-9-39-11-13-42-14-12-39)37-24-1-3-25(4-2-24)43-26-6-8-33-20-26;41-27(39-12-1-2-13-39)19-40-28-21(15-25(30(40)42)26-8-3-20(16-34-26)29-33-11-14-43-29)17-35-31(38-28)37-23-6-4-22(5-7-23)36-24-9-10-32-18-24;1-39-28(36-37-38-39)24-7-3-2-6-23(24)25-15-21-17-33-30(35-27(21)40(29(25)41)18-26-32-13-14-42-26)34-22-10-8-19(9-11-22)20-5-4-12-31-16-20;/h1,3-12,21-22,24,35H,2,13-20,23H2,(H,36,37,38);1-5,15-19,26,33H,6-14,20H2,(H,36,37,38);3-8,11,14-17,24,32,36H,1-2,9-10,12-13,18-19H2,(H,35,37,38);2-3,6-11,13-15,17,20,31H,4-5,12,16,18H2,1H3,(H,33,34,35);1H4
• InChIKey: NJWXKDPYEJPQPS-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 474.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 31
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2326.82
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (CID 159801846) is 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is C.Cn1nnnc1-c1ccccc1-c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2nccs2)c1=O.O=C(Cn1c(=O)c(-c2ccc(-c3nccs3)cn2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21)N1CCCC1.O=c1c(-c2ccc(C3=CCC=C3)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1CC1CCOCC1.O=c1c(-c2cnc(C3=CCN=C3)nc2)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1CCN1CCOCC1.

What is the InChIKey of 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NJWXKDPYEJPQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O2.C31H33N9O3.C31H31N9O2S.C30H28N10OS.CH4/c41-33-31(27-7-5-26(6-8-27)25-3-1-2-4-25)21-28-22-36-34(38-32(28)40(33)23-24-13-19-42-20-14-24)37-29-9-11-30(12-10-29)39-17-15-35-16-18-39;41-30-27(23-18-34-28(35-19-23)21-5-7-32-16-21)15-22-17-36-31(38-29(22)40(30)10-9-39-11-13-42-14-12-39)37-24-1-3-25(4-2-24)43-26-6-8-33-20-26;41-27(39-12-1-2-13-39)19-40-28-21(15-25(30(40)42)26-8-3-20(16-34-26)29-33-11-14-43-29)17-35-31(38-28)37-23-6-4-22(5-7-23)36-24-9-10-32-18-24;1-39-28(36-37-38-39)24-7-3-2-6-23(24)25-15-21-17-33-30(35-27(21)40(29(25)41)18-26-32-13-14-42-26)34-22-10-8-19(9-11-22)20-5-4-12-31-16-20;/h1,3-12,21-22,24,35H,2,13-20,23H2,(H,36,37,38);1-5,15-19,26,33H,6-14,20H2,(H,36,37,38);3-8,11,14-17,24,32,36H,1-2,9-10,12-13,18-19H2,(H,35,37,38);2-3,6-11,13-15,17,20,31H,4-5,12,16,18H2,1H3,(H,33,34,35);1H4.

What are the key properties of 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?

6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2326.82 g/mol, XLogP of 17.03, 31 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopenta-1,4-dien-1-ylphenyl)-8-(oxan-4-ylmethyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-[2-(1-methyltetrazol-5-yl)phenyl]-2-(4-piperidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)-6-[2-(2H-pyrrol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-(pyrrolidin-3-ylamino)anilino]-6-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159801846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).