8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C89H92F3N32O3+ — CID 176534508

About 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 176534508) has the molecular formula C89H92F3N32O3+ and a molecular weight of 1714.93 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 176534508
• Molecular Formula: C89H92F3N32O3+
• Molecular Weight: 1714.93 g/mol
• Exact Mass: 1713.80
• IUPAC Name: 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN(C)CCn1c(=O)c(-c2ccc(C3=CN=C=[N+]3C)cn2)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21.CN1CCC(Nc2ccc(Nc3ncc4cc(-c5nc(-c6nnnn6C)cn5C)c(=O)n(CC(F)(F)F)c4n3)cc2)C1.Cn1cnc(-c2ccc(-c3cc4cnc(Nc5ccc(NC6CCNCC6)cc5)nc4n(-c4ccccc4)c3=O)cn2)n1
• InChI: InChI=1S/C32H30N10O.C31H34N10O.C26H27F3N12O/c1-41-20-36-29(40-41)28-12-7-21(18-34-28)27-17-22-19-35-32(39-30(22)42(31(27)43)26-5-3-2-4-6-26)38-24-10-8-23(9-11-24)37-25-13-15-33-16-14-25;1-39(2)13-14-41-29-22(15-26(30(41)42)27-11-6-21(16-34-27)28-19-33-20-40(28)3)17-35-31(38-29)37-24-9-7-23(8-10-24)36-25-5-4-12-32-18-25;1-38-9-8-18(12-38)31-16-4-6-17(7-5-16)32-25-30-11-15-10-19(24(42)41(21(15)34-25)14-26(27,28)29)22-33-20(13-39(22)2)23-35-36-37-40(23)3/h2-12,17-20,25,33,37H,13-16H2,1H3,(H,35,38,39);6-11,15-17,19,25,32,36H,4-5,12-14,18H2,1-3H3;4-7,10-11,13,18,31H,8-9,12,14H2,1-3H3,(H,30,32,34)/p+1
• InChIKey: XOXOHMUYEVHITQ-UHFFFAOYSA-O
• XLogP: 10.80
• TPSA: 379.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1714.93
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 176534508) is 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is CN(C)CCn1c(=O)c(-c2ccc(C3=CN=C=[N+]3C)cn2)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21.CN1CCC(Nc2ccc(Nc3ncc4cc(-c5nc(-c6nnnn6C)cn5C)c(=O)n(CC(F)(F)F)c4n3)cc2)C1.Cn1cnc(-c2ccc(-c3cc4cnc(Nc5ccc(NC6CCNCC6)cc5)nc4n(-c4ccccc4)c3=O)cn2)n1.

What is the InChIKey of 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is XOXOHMUYEVHITQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30N10O.C31H34N10O.C26H27F3N12O/c1-41-20-36-29(40-41)28-12-7-21(18-34-28)27-17-22-19-35-32(39-30(22)42(31(27)43)26-5-3-2-4-6-26)38-24-10-8-23(9-11-24)37-25-13-15-33-16-14-25;1-39(2)13-14-41-29-22(15-26(30(41)42)27-11-6-21(16-34-27)28-19-33-20-40(28)3)17-35-31(38-29)37-24-9-7-23(8-10-24)36-25-5-4-12-32-18-25;1-38-9-8-18(12-38)31-16-4-6-17(7-5-16)32-25-30-11-15-10-19(24(42)41(21(15)34-25)14-26(27,28)29)22-33-20(13-39(22)2)23-35-36-37-40(23)3/h2-12,17-20,25,33,37H,13-16H2,1H3,(H,35,38,39);6-11,15-17,19,25,32,36H,4-5,12-14,18H2,1-3H3;4-7,10-11,13,18,31H,8-9,12,14H2,1-3H3,(H,30,32,34)/p+1.

What are the key properties of 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1714.93 g/mol, XLogP of 10.80, 23 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(dimethylamino)ethyl]-6-[5-(3-methylimidazol-3-ium-4-yl)-2-pyridinyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[1-methyl-4-(1-methyltetrazol-5-yl)imidazol-2-yl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[6-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-8-phenyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 176534508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).