6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride

C110H160Cl2N24O12S3 — CID 157148535

About 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride

6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride (PubChem CID 157148535) has the molecular formula C110H160Cl2N24O12S3 and a molecular weight of 2177.75 g/mol. Its IUPAC name is 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride.

Molecular Properties

• Compound Name: 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride
• PubChem CID: 157148535
• Molecular Formula: C110H160Cl2N24O12S3
• Molecular Weight: 2177.75 g/mol
• Exact Mass: 2175.12
• IUPAC Name: 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride
• SMILES: C.CCN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(CC6CCN(C)CC6)cc5)nc4n(CCN4CCOCC4)c3=O)c(Cl)c2)CC1.CS.CSN(C)CCn1c(=O)c(-c2nccn2C2CCCN(C(C)=O)C2)cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc21.CSN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCCN(C)C6)cc5)nc4n(C4CCNCC4)c3=O)cc2)CC1.Cl.O.O.O.O.O.O
• InChI: InChI=1S/C39H50ClN7O2.C36H45N7O2S.C33H44N10O2S.CH4S.CH4.ClH.6H2O/c1-3-45-16-12-30(13-17-45)31-6-9-34(36(40)26-31)35-25-32-27-41-39(43-37(32)47(38(35)48)19-18-46-20-22-49-23-21-46)42-33-7-4-28(5-8-33)24-29-10-14-44(2)15-11-29;1-41-19-3-4-32(24-41)45-31-11-9-29(10-12-31)39-36-38-23-28-22-33(35(44)43(34(28)40-36)30-13-17-37-18-14-30)27-7-5-25(6-8-27)26-15-20-42(46-2)21-16-26;1-23(44)41-16-5-6-28(22-41)42-17-15-35-31(42)29-20-24-21-36-33(38-30(24)43(32(29)45)19-18-39(2)46-4)37-25-7-9-26(10-8-25)40(3)27-11-13-34-14-12-27;1-2;;;;;;;;/h4-9,25-27,29-30H,3,10-24H2,1-2H3,(H,41,42,43);5-12,22-23,26,30,32,37H,3-4,13-21,24H2,1-2H3,(H,38,39,40);7-10,15,17,20-21,27-28,34H,5-6,11-14,16,18-19,22H2,1-4H3,(H,36,37,38);2H,1H3;1H4;1H;6*1H2
• InChIKey: MMNHGXWZGCJZSX-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 471.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2177.75
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride?

The IUPAC name of 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride (CID 157148535) is 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride.

What is the SMILES notation for 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride?

The canonical SMILES for 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride is C.CCN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(CC6CCN(C)CC6)cc5)nc4n(CCN4CCOCC4)c3=O)c(Cl)c2)CC1.CS.CSN(C)CCn1c(=O)c(-c2nccn2C2CCCN(C(C)=O)C2)cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc21.CSN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCCN(C)C6)cc5)nc4n(C4CCNCC4)c3=O)cc2)CC1.Cl.O.O.O.O.O.O.

What is the InChIKey of 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride?

The InChIKey is MMNHGXWZGCJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN7O2.C36H45N7O2S.C33H44N10O2S.CH4S.CH4.ClH.6H2O/c1-3-45-16-12-30(13-17-45)31-6-9-34(36(40)26-31)35-25-32-27-41-39(43-37(32)47(38(35)48)19-18-46-20-22-49-23-21-46)42-33-7-4-28(5-8-33)24-29-10-14-44(2)15-11-29;1-41-19-3-4-32(24-41)45-31-11-9-29(10-12-31)39-36-38-23-28-22-33(35(44)43(34(28)40-36)30-13-17-37-18-14-30)27-7-5-25(6-8-27)26-15-20-42(46-2)21-16-26;1-23(44)41-16-5-6-28(22-41)42-17-15-35-31(42)29-20-24-21-36-33(38-30(24)43(32(29)45)19-18-39(2)46-4)37-25-7-9-26(10-8-25)40(3)27-11-13-34-14-12-27;1-2;;;;;;;;/h4-9,25-27,29-30H,3,10-24H2,1-2H3,(H,41,42,43);5-12,22-23,26,30,32,37H,3-4,13-21,24H2,1-2H3,(H,38,39,40);7-10,15,17,20-21,27-28,34H,5-6,11-14,16,18-19,22H2,1-4H3,(H,36,37,38);2H,1H3;1H4;1H;6*1H2.

What are the key properties of 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride?

6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride has a molecular weight of 2177.75 g/mol, XLogP of 12.96, 28 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-ethylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;methane;methanethiol;2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)phenyl]-8-piperidin-4-ylpyrido[2,3-d]pyrimidin-7-one;hexahydrate;hydrochloride is sourced from PubChem (CID 157148535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).