6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

C95H107F12N19O6S3 — CID 158311245

About 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158311245) has the molecular formula C95H107F12N19O6S3 and a molecular weight of 1935.20 g/mol. Its IUPAC name is 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158311245
• Molecular Formula: C95H107F12N19O6S3
• Molecular Weight: 1935.20 g/mol
• Exact Mass: 1933.76
• IUPAC Name: 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC1.C[C@@H](Nc1ncnc2c1cc(C1CCN(C3CCC3)CC1)c(=O)n2C)c1cccc(C(F)F)c1F.C[C@@H](Nc1ncnc2c1cc(C1CCN(S(C)(=O)=O)CC1)c(=O)n2C)c1cccc(C(F)F)c1F.[H]N=S1(=C)CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC1
• InChI: InChI=1S/C26H30F3N5O.C23H26F3N5O3S.C23H26F3N5OS.C23H25F3N4OS/c1-15(18-7-4-8-19(22(18)27)23(28)29)32-24-21-13-20(26(35)33(2)25(21)31-14-30-24)16-9-11-34(12-10-16)17-5-3-6-17;1-13(15-5-4-6-16(19(15)24)20(25)26)29-21-18-11-17(23(32)30(2)22(18)28-12-27-21)14-7-9-31(10-8-14)35(3,33)34;1-13(15-5-4-6-16(19(15)24)20(25)26)30-21-18-11-17(14-7-9-33(3,27)10-8-14)23(32)31(2)22(18)29-12-28-21;1-13(15-5-4-6-16(19(15)24)20(25)26)29-21-18-11-17(14-7-9-32(3)10-8-14)23(31)30(2)22(18)28-12-27-21/h4,7-8,13-17,23H,3,5-6,9-12H2,1-2H3,(H,30,31,32);4-6,11-14,20H,7-10H2,1-3H3,(H,27,28,29);4-6,11-14,20,27H,3,7-10H2,1-2H3,(H,28,29,30);4-6,11-14,20H,3,7-10H2,1-2H3,(H,27,28,29)/t15-;13-;13-,14?,33?;13-,14?,32?/m1111/s1
• InChIKey: GNRZXARKXUITTK-KJBLVLMPSA-N
• XLogP: 18.99
• TPSA: 303.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.20
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 158311245) is 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is C=S1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC1.C[C@@H](Nc1ncnc2c1cc(C1CCN(C3CCC3)CC1)c(=O)n2C)c1cccc(C(F)F)c1F.C[C@@H](Nc1ncnc2c1cc(C1CCN(S(C)(=O)=O)CC1)c(=O)n2C)c1cccc(C(F)F)c1F.[H]N=S1(=C)CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC1.

What is the InChIKey of 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GNRZXARKXUITTK-KJBLVLMPSA-N. The full InChI is InChI=1S/C26H30F3N5O.C23H26F3N5O3S.C23H26F3N5OS.C23H25F3N4OS/c1-15(18-7-4-8-19(22(18)27)23(28)29)32-24-21-13-20(26(35)33(2)25(21)31-14-30-24)16-9-11-34(12-10-16)17-5-3-6-17;1-13(15-5-4-6-16(19(15)24)20(25)26)29-21-18-11-17(23(32)30(2)22(18)28-12-27-21)14-7-9-31(10-8-14)35(3,33)34;1-13(15-5-4-6-16(19(15)24)20(25)26)30-21-18-11-17(14-7-9-33(3,27)10-8-14)23(32)31(2)22(18)29-12-28-21;1-13(15-5-4-6-16(19(15)24)20(25)26)29-21-18-11-17(14-7-9-32(3)10-8-14)23(31)30(2)22(18)28-12-27-21/h4,7-8,13-17,23H,3,5-6,9-12H2,1-2H3,(H,30,31,32);4-6,11-14,20H,7-10H2,1-3H3,(H,27,28,29);4-6,11-14,20,27H,3,7-10H2,1-2H3,(H,28,29,30);4-6,11-14,20H,3,7-10H2,1-2H3,(H,27,28,29)/t15-;13-;13-,14?,33?;13-,14?,32?/m1111/s1.

What are the key properties of 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1935.20 g/mol, XLogP of 18.99, 22 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclobutylpiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-imino-1-methylidenethian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylidenethian-4-yl)pyrido[2,3-d]pyrimidin-7-one;4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158311245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).