2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one

C140H135Cl2F4N27O10 — CID 158522532

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-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]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158522532) has the molecular formula C140H135Cl2F4N27O10 and a molecular weight of 2502.70 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-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-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]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158522532
• Molecular Formula: C140H135Cl2F4N27O10
• Molecular Weight: 2502.70 g/mol
• Exact Mass: 2500.02
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2Cc3ccccc3NC2=O)c1=O)C1CCOCC1.CN(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCc3ccccc3C2=O)c1=O.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(C3Cc4ccccc4C(=O)N3)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(C2CC(=O)c3ccccc3C2)c1=O
• InChI: InChI=1S/C37H36N6O3.C35H38FN7O3.C34H29ClF3N7O2.C34H32ClN7O2/c1-24-7-2-5-11-33(24)46-34-20-26-22-38-37(39-27-12-14-28(15-13-27)42-18-17-41-16-6-9-29(41)23-42)40-35(26)43(36(34)45)30-19-25-8-3-4-10-31(25)32(44)21-30;1-20-18-42(19-21(2)38-20)30-9-8-26(16-28(30)36)39-35-37-17-25-14-27(22(3)23-10-12-46-13-11-23)34(45)43(32(25)41-35)31-15-24-6-4-5-7-29(24)40-33(31)44;1-19-6-8-24(27(35)14-19)25-15-21-18-40-33(41-22-7-9-28(26(17-22)34(36,37)38)44-12-10-39-11-13-44)43-30(21)45(32(25)47)29-16-20-4-2-3-5-23(20)31(46)42-29;1-40(25-8-3-2-4-9-25)30-19-23-21-37-34(38-24-12-14-28(27(35)20-24)41-17-15-36-16-18-41)39-32(23)42(33(30)44)29-13-11-22-7-5-6-10-26(22)31(29)43/h2-5,7-8,10-15,20,22,29-30H,6,9,16-19,21,23H2,1H3,(H,38,39,40);4-9,14,16-17,20-21,23,31,38H,3,10-13,15,18-19H2,1-2H3,(H,40,44)(H,37,39,41);2-9,14-15,17-18,29,39H,10-13,16H2,1H3,(H,42,46)(H,40,41,43);2-10,12,14,19-21,29,36H,11,13,15-18H2,1H3,(H,37,38,39)/t;20-,21+,31?
• InChIKey: HMJSRHJSZUKECZ-VRHVNXIISA-N
• XLogP: 23.14
• TPSA: 405.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2502.70
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

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-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-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]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 158522532) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-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]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-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]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2Cc3ccccc3NC2=O)c1=O)C1CCOCC1.CN(c1ccccc1)c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCc3ccccc3C2=O)c1=O.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(C3Cc4ccccc4C(=O)N3)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(C2CC(=O)c3ccccc3C2)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-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HMJSRHJSZUKECZ-VRHVNXIISA-N. The full InChI is InChI=1S/C37H36N6O3.C35H38FN7O3.C34H29ClF3N7O2.C34H32ClN7O2/c1-24-7-2-5-11-33(24)46-34-20-26-22-38-37(39-27-12-14-28(15-13-27)42-18-17-41-16-6-9-29(41)23-42)40-35(26)43(36(34)45)30-19-25-8-3-4-10-31(25)32(44)21-30;1-20-18-42(19-21(2)38-20)30-9-8-26(16-28(30)36)39-35-37-17-25-14-27(22(3)23-10-12-46-13-11-23)34(45)43(32(25)41-35)31-15-24-6-4-5-7-29(24)40-33(31)44;1-19-6-8-24(27(35)14-19)25-15-21-18-40-33(41-22-7-9-28(26(17-22)34(36,37)38)44-12-10-39-11-13-44)43-30(21)45(32(25)47)29-16-20-4-2-3-5-23(20)31(46)42-29;1-40(25-8-3-2-4-9-25)30-19-23-21-37-34(38-24-12-14-28(27(35)20-24)41-17-15-36-16-18-41)39-32(23)42(33(30)44)29-13-11-22-7-5-6-10-26(22)31(29)43/h2-5,7-8,10-15,20,22,29-30H,6,9,16-19,21,23H2,1H3,(H,38,39,40);4-9,14,16-17,20-21,23,31,38H,3,10-13,15,18-19H2,1-2H3,(H,40,44)(H,37,39,41);2-9,14-15,17-18,29,39H,10-13,16H2,1H3,(H,42,46)(H,40,41,43);2-10,12,14,19-21,29,36H,11,13,15-18H2,1H3,(H,37,38,39)/t;20-,21+,31?;;.

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-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-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]-6-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2502.70 g/mol, XLogP of 23.14, 23 rotatable bonds, 9 hydrogen bond donors, and 35 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-(2-methylphenoxy)-8-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(N-methylanilino)-8-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[1-(oxan-4-yl)ethenyl]-8-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158522532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).