2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

C127H133F7N34O5S — CID 162203747

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162203747) has the molecular formula C127H133F7N34O5S and a molecular weight of 2380.75 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 162203747
• Molecular Formula: C127H133F7N34O5S
• Molecular Weight: 2380.75 g/mol
• Exact Mass: 2379.08
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(-c2nnco2)cnc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CCN(C)C)c1=O.Cc1cc(C2CCCC2)ncc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(-c2ccccc2)c1=O.Cc1cnc(C2CCNC2)nc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(-c2nccs2)c1=O.Cc1nc(C2CCCN2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(CC(F)(F)F)c1=O
• InChI: InChI=1S/C36H38FN7O.C32H36N10O2.C30H30F6N8O.C29H29N9OS/c1-22-15-32(25-9-7-8-10-25)38-19-30(22)29-16-26-18-39-36(42-34(26)44(35(29)45)28-11-5-4-6-12-28)41-27-13-14-33(31(37)17-27)43-20-23(2)40-24(3)21-43;1-21-15-23(30-38-35-20-44-30)18-33-28(21)27-16-22-17-34-32(37-29(22)42(31(27)43)14-11-39(2)3)36-24-6-8-25(9-7-24)41-13-12-40-10-4-5-26(40)19-41;1-17-20(5-6-24(40-17)23-3-2-8-38-23)21-13-18-15-39-28(42-26(18)44(27(21)45)16-29(31,32)33)41-19-4-7-25(22(14-19)30(34,35)36)43-11-9-37-10-12-43;1-17-13-33-25(20-7-9-31-15-20)36-24(17)23-12-21-16-34-28(37-26(21)38(27(23)39)29-32-10-11-40-29)35-22-4-2-18(3-5-22)19-6-8-30-14-19/h4-6,11-19,23-25,40H,7-10,20-21H2,1-3H3,(H,39,41,42);6-9,15-18,20,26H,4-5,10-14,19H2,1-3H3,(H,34,36,37);4-7,13-15,23,37-38H,2-3,8-12,16H2,1H3,(H,39,41,42);2-5,10-13,16,19-20,30-31H,6-9,14-15H2,1H3,(H,34,35,37)/t23-,24+
• InChIKey: ZRXOXCYRLUAMAA-YUDITJGDSA-N
• XLogP: 19.90
• TPSA: 431.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2380.75
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 162203747) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1cc(-c2nnco2)cnc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CCN(C)C)c1=O.Cc1cc(C2CCCC2)ncc1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(-c2ccccc2)c1=O.Cc1cnc(C2CCNC2)nc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(-c2nccs2)c1=O.Cc1nc(C2CCCN2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(CC(F)(F)F)c1=O.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ZRXOXCYRLUAMAA-YUDITJGDSA-N. The full InChI is InChI=1S/C36H38FN7O.C32H36N10O2.C30H30F6N8O.C29H29N9OS/c1-22-15-32(25-9-7-8-10-25)38-19-30(22)29-16-26-18-39-36(42-34(26)44(35(29)45)28-11-5-4-6-12-28)41-27-13-14-33(31(37)17-27)43-20-23(2)40-24(3)21-43;1-21-15-23(30-38-35-20-44-30)18-33-28(21)27-16-22-17-34-32(37-29(22)42(31(27)43)14-11-39(2)3)36-24-6-8-25(9-7-24)41-13-12-40-10-4-5-26(40)19-41;1-17-20(5-6-24(40-17)23-3-2-8-38-23)21-13-18-15-39-28(42-26(18)44(27(21)45)16-29(31,32)33)41-19-4-7-25(22(14-19)30(34,35)36)43-11-9-37-10-12-43;1-17-13-33-25(20-7-9-31-15-20)36-24(17)23-12-21-16-34-28(37-26(21)38(27(23)39)29-32-10-11-40-29)35-22-4-2-18(3-5-22)19-6-8-30-14-19/h4-6,11-19,23-25,40H,7-10,20-21H2,1-3H3,(H,39,41,42);6-9,15-18,20,26H,4-5,10-14,19H2,1-3H3,(H,34,36,37);4-7,13-15,23,37-38H,2-3,8-12,16H2,1H3,(H,39,41,42);2-5,10-13,16,19-20,30-31H,6-9,14-15H2,1H3,(H,34,35,37)/t23-,24+;;;.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2380.75 g/mol, XLogP of 19.90, 26 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclopentyl-4-methyl-3-pyridinyl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162203747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).