2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C138H152ClF4N25O9 — CID 159543576

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159543576) has the molecular formula C138H152ClF4N25O9 and a molecular weight of 2416.34 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159543576
• Molecular Formula: C138H152ClF4N25O9
• Molecular Weight: 2416.34 g/mol
• Exact Mass: 2414.18
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(C2Cc3ccccc3C(=O)C2(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2C(=O)Cc3ccccc3C2(C)C)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(C2C(=O)c3ccccc3NC2(C)C)c1=O.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2C(=O)c3ccccc3CC2(C)C)c1=O
• InChI: InChI=1S/C37H40N6O2.C36H41FN6O2.C34H38F3N7O2.C31H33ClN6O3/c1-23(24-10-11-24)31-19-26-21-38-36(39-27-12-14-28(15-13-27)42-18-17-41-16-6-8-29(41)22-42)40-34(26)43(35(31)45)32-20-25-7-4-5-9-30(25)33(44)37(32,2)3;1-20(2)23(5)27-14-25-17-38-35(40-26-12-13-30(29(37)16-26)42-18-21(3)39-22(4)19-42)41-33(25)43(34(27)45)32-31(44)15-24-10-8-9-11-28(24)36(32,6)7;1-5-20(6-2)24-17-21-19-39-32(40-22-11-12-27(25(18-22)34(35,36)37)43-15-13-38-14-16-43)41-30(21)44(31(24)46)29-28(45)23-9-7-8-10-26(23)42-33(29,3)4;1-4-41-25-15-20-18-34-30(35-21-9-10-24(23(32)16-21)37-13-11-33-12-14-37)36-28(20)38(29(25)40)27-26(39)22-8-6-5-7-19(22)17-31(27,2)3/h4-5,7,9,12-15,19,21,24,29,32H,1,6,8,10-11,16-18,20,22H2,2-3H3,(H,38,39,40);8-14,16-17,20-22,32,39H,5,15,18-19H2,1-4,6-7H3,(H,38,40,41);7-12,17-20,29,38,42H,5-6,13-16H2,1-4H3,(H,39,40,41);5-10,15-16,18,27,33H,4,11-14,17H2,1-3H3,(H,34,35,36)/t;21-,22+,32?
• InChIKey: MENCPKFBQGUFMA-ODKVHFSJSA-N
• XLogP: 23.92
• TPSA: 381.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2416.34
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

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]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159543576) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(C2Cc3ccccc3C(=O)C2(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2C(=O)Cc3ccccc3C2(C)C)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(C2C(=O)c3ccccc3NC2(C)C)c1=O.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2C(=O)c3ccccc3CC2(C)C)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]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MENCPKFBQGUFMA-ODKVHFSJSA-N. The full InChI is InChI=1S/C37H40N6O2.C36H41FN6O2.C34H38F3N7O2.C31H33ClN6O3/c1-23(24-10-11-24)31-19-26-21-38-36(39-27-12-14-28(15-13-27)42-18-17-41-16-6-8-29(41)22-42)40-34(26)43(35(31)45)32-20-25-7-4-5-9-30(25)33(44)37(32,2)3;1-20(2)23(5)27-14-25-17-38-35(40-26-12-13-30(29(37)16-26)42-18-21(3)39-22(4)19-42)41-33(25)43(34(27)45)32-31(44)15-24-10-8-9-11-28(24)36(32,6)7;1-5-20(6-2)24-17-21-19-39-32(40-22-11-12-27(25(18-22)34(35,36)37)43-15-13-38-14-16-43)41-30(21)44(31(24)46)29-28(45)23-9-7-8-10-26(23)42-33(29,3)4;1-4-41-25-15-20-18-34-30(35-21-9-10-24(23(32)16-21)37-13-11-33-12-14-37)36-28(20)38(29(25)40)27-26(39)22-8-6-5-7-19(22)17-31(27,2)3/h4-5,7,9,12-15,19,21,24,29,32H,1,6,8,10-11,16-18,20,22H2,2-3H3,(H,38,39,40);8-14,16-17,20-22,32,39H,5,15,18-19H2,1-4,6-7H3,(H,38,40,41);7-12,17-20,29,38,42H,5-6,13-16H2,1-4H3,(H,39,40,41);5-10,15-16,18,27,33H,4,11-14,17H2,1-3H3,(H,34,35,36)/t;21-,22+,32?;;.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2416.34 g/mol, XLogP of 23.92, 25 rotatable bonds, 8 hydrogen bond donors, and 34 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]-6-(1-cyclopropylethenyl)-8-(3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-ethoxypyrido[2,3-d]pyrimidin-7-one;8-(1,1-dimethyl-3-oxo-2,4-dihydronaphthalen-2-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dimethyl-4-oxo-1,3-dihydroquinolin-3-yl)-6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159543576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).