2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one

C102H102F2N24O5S — CID 160814045

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 160814045) has the molecular formula C102H102F2N24O5S and a molecular weight of 1814.16 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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160814045
• Molecular Formula: C102H102F2N24O5S
• Molecular Weight: 1814.16 g/mol
• Exact Mass: 1812.82
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCC(c2ccc(Nc3ncc4cc(-c5nc(-c6cccnc6)cn5C)c(=O)n(-c5ccccc5)c4n3)cc2)CC1.Cc1nn(C2=CCN=C2)c(C)c1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CC2CCOCC2)c1=O.O=c1c(-c2ccc(-c3ccoc3)cc2F)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1nccs1
• InChI: InChI=1S/C34H40FN9O2.C34H30FN7O2S.C34H32N8O/c1-20-17-42(18-21(2)38-20)30-6-5-26(14-29(30)35)39-34-37-15-25-13-28(31-22(3)41-44(23(31)4)27-7-10-36-16-27)33(45)43(32(25)40-34)19-24-8-11-46-12-9-24;35-30-17-22(23-9-14-44-21-23)3-8-28(30)29-16-24-18-37-34(39-32(24)42(33(29)43)20-31-36-10-15-45-31)38-25-4-6-26(7-5-25)41-13-12-40-11-1-2-27(40)19-41;1-40-17-14-24(15-18-40)23-10-12-27(13-11-23)37-34-36-21-26-19-29(32-38-30(22-41(32)2)25-7-6-16-35-20-25)33(43)42(31(26)39-34)28-8-4-3-5-9-28/h5-7,13-16,20-21,24,38H,8-12,17-19H2,1-4H3,(H,37,39,40);3-10,14-18,21,27H,1-2,11-13,19-20H2,(H,37,38,39);3-13,16,19-22,24H,14-15,17-18H2,1-2H3,(H,36,37,39)/t20-,21+
• InChIKey: SERBVNBACVTCOP-UPAKMEFQSA-N
• XLogP: 16.88
• TPSA: 300.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.16
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one (CID 160814045) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[2-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(Nc3ncc4cc(-c5nc(-c6cccnc6)cn5C)c(=O)n(-c5ccccc5)c4n3)cc2)CC1.Cc1nn(C2=CCN=C2)c(C)c1-c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(CC2CCOCC2)c1=O.O=c1c(-c2ccc(-c3ccoc3)cc2F)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1nccs1.

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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SERBVNBACVTCOP-UPAKMEFQSA-N. The full InChI is InChI=1S/C34H40FN9O2.C34H30FN7O2S.C34H32N8O/c1-20-17-42(18-21(2)38-20)30-6-5-26(14-29(30)35)39-34-37-15-25-13-28(31-22(3)41-44(23(31)4)27-7-10-36-16-27)33(45)43(32(25)40-34)19-24-8-11-46-12-9-24;35-30-17-22(23-9-14-44-21-23)3-8-28(30)29-16-24-18-37-34(39-32(24)42(33(29)43)20-31-36-10-15-45-31)38-25-4-6-26(7-5-25)41-13-12-40-11-1-2-27(40)19-41;1-40-17-14-24(15-18-40)23-10-12-27(13-11-23)37-34-36-21-26-19-29(32-38-30(22-41(32)2)25-7-6-16-35-20-25)33(43)42(31(26)39-34)28-8-4-3-5-9-28/h5-7,13-16,20-21,24,38H,8-12,17-19H2,1-4H3,(H,37,39,40);3-10,14-18,21,27H,1-2,11-13,19-20H2,(H,37,38,39);3-13,16,19-22,24H,14-15,17-18H2,1-2H3,(H,36,37,39)/t20-,21+;;.

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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1814.16 g/mol, XLogP of 16.88, 20 rotatable bonds, 4 hydrogen bond donors, and 30 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-fluoro-4-(furan-3-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3,5-dimethyl-1-(2H-pyrrol-4-yl)pyrazol-4-yl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methyl-4-pyridin-3-ylimidazol-2-yl)-8-phenylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160814045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).