8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C92H95F4N21O3S — CID 158969635

About 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158969635) has the molecular formula C92H95F4N21O3S and a molecular weight of 1650.97 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158969635
• Molecular Formula: C92H95F4N21O3S
• Molecular Weight: 1650.97 g/mol
• Exact Mass: 1649.76
• IUPAC Name: 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)n1c(=O)c(-c2ccc(C3=CCC=N3)cc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CCn1c(=O)c(-c2ccccc2-c2cncs2)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21.CN1CCCC1c1ccc(-c2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(CC3CC3)c2=O)nc1
• InChI: InChI=1S/C31H30F3N7O.C31H35N7O.C30H30FN7OS/c1-19(2)41-28-22(16-24(29(41)42)20-5-7-21(8-6-20)26-4-3-11-36-26)18-37-30(39-28)38-23-9-10-27(25(17-23)31(32,33)34)40-14-12-35-13-15-40;1-37-14-2-3-28(37)23-8-11-27(33-17-23)26-15-24-18-34-31(36-29(24)38(30(26)39)19-20-4-5-20)35-25-9-6-21(7-10-25)22-12-13-32-16-22;1-4-38-28-20(11-24(29(38)39)22-7-5-6-8-23(22)27-14-32-17-40-27)13-33-30(36-28)35-21-9-10-26(25(31)12-21)37-15-18(2)34-19(3)16-37/h4-11,16-19,35H,3,12-15H2,1-2H3,(H,37,38,39);6-11,15,17-18,20,22,28,32H,2-5,12-14,16,19H2,1H3,(H,34,35,36);5-14,17-19,34H,4,15-16H2,1-3H3,(H,33,35,36)/t;;18-,19+
• InChIKey: JNQHUSYAPGTJOC-WJOYIGFESA-N
• XLogP: 16.55
• TPSA: 263.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1650.97
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 158969635) is 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)n1c(=O)c(-c2ccc(C3=CCC=N3)cc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CCn1c(=O)c(-c2ccccc2-c2cncs2)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21.CN1CCCC1c1ccc(-c2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(CC3CC3)c2=O)nc1.

What is the InChIKey of 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JNQHUSYAPGTJOC-WJOYIGFESA-N. The full InChI is InChI=1S/C31H30F3N7O.C31H35N7O.C30H30FN7OS/c1-19(2)41-28-22(16-24(29(41)42)20-5-7-21(8-6-20)26-4-3-11-36-26)18-37-30(39-28)38-23-9-10-27(25(17-23)31(32,33)34)40-14-12-35-13-15-40;1-37-14-2-3-28(37)23-8-11-27(33-17-23)26-15-24-18-34-31(36-29(24)38(30(26)39)19-20-4-5-20)35-25-9-6-21(7-10-25)22-12-13-32-16-22;1-4-38-28-20(11-24(29(38)39)22-7-5-6-8-23(22)27-14-32-17-40-27)13-33-30(36-28)35-21-9-10-26(25(31)12-21)37-15-18(2)34-19(3)16-37/h4-11,16-19,35H,3,12-15H2,1-2H3,(H,37,38,39);6-11,15,17-18,20,22,28,32H,2-5,12-14,16,19H2,1H3,(H,34,35,36);5-14,17-19,34H,4,15-16H2,1-3H3,(H,33,35,36)/t;;18-,19+.

What are the key properties of 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1650.97 g/mol, XLogP of 16.55, 19 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158969635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).