2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

C142H150ClN25O9S2 — CID 159274314

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]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]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159274314) has the molecular formula C142H150ClN25O9S2 and a molecular weight of 2450.51 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-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]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]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159274314
• Molecular Formula: C142H150ClN25O9S2
• Molecular Weight: 2450.51 g/mol
• Exact Mass: 2448.12
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(C2C(=O)c3ccccc3SC2(C)C)c1=O)N(C)C.CC1=C(c2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(C3Cc4ccccc4N(C)C3)c2=O)CCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(C3C(=O)c4ccccc4SC3(C)C)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(C2C(=O)c3ccccc3CC2(C)C)c1=O
• InChI: InChI=1S/C39H40N6O3.C36H35ClN6O2S.C35H41N7O.C32H34N6O3S/c1-25-9-4-7-13-32(25)48-33-21-27-23-40-38(41-28-14-16-29(17-15-28)44-20-19-43-18-8-11-30(43)24-44)42-36(27)45(37(33)47)35-34(46)31-12-6-5-10-26(31)22-39(35,2)3;1-21-10-15-26(29(37)17-21)28-18-22-19-39-35(41-24-13-11-23(12-14-24)40-25-7-6-16-38-20-25)42-33(22)43(34(28)45)32-31(44)27-8-4-5-9-30(27)46-36(32,2)3;1-23-8-6-11-30(23)31-19-25-20-37-35(38-26-13-15-27(16-14-26)41(3)28-10-7-17-36-21-28)39-33(25)42(34(31)43)29-18-24-9-4-5-12-32(24)40(2)22-29;1-19(37(4)5)25-16-20-17-34-31(35-21-10-12-22(13-11-21)41-23-14-15-33-18-23)36-29(20)38(30(25)40)28-27(39)24-8-6-7-9-26(24)42-32(28,2)3/h4-7,9-10,12-17,21,23,30,35H,8,11,18-20,22,24H2,1-3H3,(H,40,41,42);4-5,8-15,17-19,25,32,38,40H,6-7,16,20H2,1-3H3,(H,39,41,42);4-5,9,12-16,19-20,28-29,36H,6-8,10-11,17-18,21-22H2,1-3H3,(H,37,38,39);6-13,16-17,23,28,33H,1,14-15,18H2,2-5H3,(H,34,35,36)
• InChIKey: KYCLSTZYSPBLJP-UHFFFAOYSA-N
• XLogP: 25.59
• TPSA: 373.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 25
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2450.51
LogP ≤ 5	25.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

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-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]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]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159274314) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]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]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]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]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(C2C(=O)c3ccccc3SC2(C)C)c1=O)N(C)C.CC1=C(c2cc3cnc(Nc4ccc(N(C)C5CCCNC5)cc4)nc3n(C3Cc4ccccc4N(C)C3)c2=O)CCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(C3C(=O)c4ccccc4SC3(C)C)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)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]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KYCLSTZYSPBLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O3.C36H35ClN6O2S.C35H41N7O.C32H34N6O3S/c1-25-9-4-7-13-32(25)48-33-21-27-23-40-38(41-28-14-16-29(17-15-28)44-20-19-43-18-8-11-30(43)24-44)42-36(27)45(37(33)47)35-34(46)31-12-6-5-10-26(31)22-39(35,2)3;1-21-10-15-26(29(37)17-21)28-18-22-19-39-35(41-24-13-11-23(12-14-24)40-25-7-6-16-38-20-25)42-33(22)43(34(28)45)32-31(44)27-8-4-5-9-30(27)46-36(32,2)3;1-23-8-6-11-30(23)31-19-25-20-37-35(38-26-13-15-27(16-14-26)41(3)28-10-7-17-36-21-28)39-33(25)42(34(31)43)29-18-24-9-4-5-12-32(24)40(2)22-29;1-19(37(4)5)25-16-20-17-34-31(35-21-10-12-22(13-11-21)41-23-14-15-33-18-23)36-29(20)38(30(25)40)28-27(39)24-8-6-7-9-26(24)42-32(28,2)3/h4-7,9-10,12-17,21,23,30,35H,8,11,18-20,22,24H2,1-3H3,(H,40,41,42);4-5,8-15,17-19,25,32,38,40H,6-7,16,20H2,1-3H3,(H,39,41,42);4-5,9,12-16,19-20,28-29,36H,6-8,10-11,17-18,21-22H2,1-3H3,(H,37,38,39);6-13,16-17,23,28,33H,1,14-15,18H2,2-5H3,(H,34,35,36).

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-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]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]-8-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2450.51 g/mol, XLogP of 25.59, 25 rotatable bonds, 8 hydrogen bond donors, and 36 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-(3,3-dimethyl-1-oxo-2,4-dihydronaphthalen-2-yl)-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methylcyclopenten-1-yl)-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159274314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).