8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C103H118F3N23O5S — CID 158439992

About 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158439992) has the molecular formula C103H118F3N23O5S and a molecular weight of 1847.29 g/mol. Its IUPAC name is 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158439992
• Molecular Formula: C103H118F3N23O5S
• Molecular Weight: 1847.29 g/mol
• Exact Mass: 1845.94
• IUPAC Name: 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ncc(C3CCN(C)C3)cc2C)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cc1c(-c2cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1C1=CCC=N1.Cc1cc(C2CCCN2C)ccc1-c1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(C2CCN(S(C)(=O)=O)CC2)c1=O
• InChI: InChI=1S/C37H47N7O3S.C35H33F3N8O.C31H38N8O/c1-25-22-28(34-6-5-17-42(34)3)9-12-32(25)33-23-29-24-38-37(39-30-10-7-26(8-11-30)27-13-18-41(2)19-14-27)40-35(29)44(36(33)45)31-15-20-43(21-16-31)48(4,46)47;1-22-31(41-21-46(22)30-10-5-15-39-30)28-17-26-18-40-34(42-27-13-11-23(12-14-27)24-8-6-16-44(2)19-24)43-32(26)45(33(28)47)20-25-7-3-4-9-29(25)35(36,37)38;1-5-39-29-24(17-27(30(39)40)28-21(2)16-23(18-32-28)22-10-11-37(4)20-22)19-33-31(35-29)34-25-6-8-26(9-7-25)38-14-12-36(3)13-15-38/h7-12,22-24,27,31,34H,5-6,13-21H2,1-4H3,(H,38,39,40);3-4,7,9-15,17-18,21,24H,5-6,8,16,19-20H2,1-2H3,(H,40,42,43);6-9,16-19,22H,5,10-15,20H2,1-4H3,(H,33,34,35)
• InChIKey: HCRVXKBZDUETLG-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.29
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158439992) is 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ncc(C3CCN(C)C3)cc2C)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cc1c(-c2cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1C1=CCC=N1.Cc1cc(C2CCCN2C)ccc1-c1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(C2CCN(S(C)(=O)=O)CC2)c1=O.

What is the InChIKey of 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HCRVXKBZDUETLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O3S.C35H33F3N8O.C31H38N8O/c1-25-22-28(34-6-5-17-42(34)3)9-12-32(25)33-23-29-24-38-37(39-30-10-7-26(8-11-30)27-13-18-41(2)19-14-27)40-35(29)44(36(33)45)31-15-20-43(21-16-31)48(4,46)47;1-22-31(41-21-46(22)30-10-5-15-39-30)28-17-26-18-40-34(42-27-13-11-23(12-14-27)24-8-6-16-44(2)19-24)43-32(26)45(33(28)47)20-25-7-3-4-9-29(25)35(36,37)38;1-5-39-29-24(17-27(30(39)40)28-21(2)16-23(18-32-28)22-10-11-37(4)20-22)19-33-31(35-29)34-25-6-8-26(9-7-25)38-14-12-36(3)13-15-38/h7-12,22-24,27,31,34H,5-6,13-21H2,1-4H3,(H,38,39,40);3-4,7,9-15,17-18,21,24H,5-6,8,16,19-20H2,1-2H3,(H,40,42,43);6-9,16-19,22H,5,10-15,20H2,1-4H3,(H,33,34,35).

What are the key properties of 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1847.29 g/mol, XLogP of 16.64, 20 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-6-[3-methyl-5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-3-yl)anilino]-6-[5-methyl-1-(3H-pyrrol-5-yl)imidazol-4-yl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158439992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).