1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane

C54H79ClF4N6O5S — CID 177210608

About 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane

1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane (PubChem CID 177210608) has the molecular formula C54H79ClF4N6O5S and a molecular weight of 1035.77 g/mol. Its IUPAC name is 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane.

Molecular Properties

• Compound Name: 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane
• PubChem CID: 177210608
• Molecular Formula: C54H79ClF4N6O5S
• Molecular Weight: 1035.77 g/mol
• Exact Mass: 1034.55
• IUPAC Name: 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane
• SMILES: CC(=O)CN.CCCCCCOC.CS(C)=O.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(NCCC4CCOCC4)c3c2=O)c1C
• InChI: InChI=1S/C42H50ClF4N5O2.C7H16O.C3H7NO.C2H6OS/c1-5-6-33(48)37-25(4)36(8-7-32(37)43)52-40(31(24(2)3)21-27-19-29(44)22-30(45)20-27)51-39-38(41(52)53)35(49-16-11-26-12-17-54-18-13-26)23-34(50-39)28-9-14-42(46,47)15-10-28;1-3-4-5-6-7-8-2;1-3(5)2-4;1-4(2)3/h7-8,19-20,22-24,26,28,31,48H,5-6,9-18,21H2,1-4H3,(H,49,50);3-7H2,1-2H3;2,4H2,1H3;1-2H3/b48-33+
• InChIKey: DSGBQHDCQADKQM-QREZHNATSA-N
• XLogP: 12.43
• TPSA: 162.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.77
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane?

The IUPAC name of 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane (CID 177210608) is 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane.

What is the SMILES notation for 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane?

The canonical SMILES for 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane is CC(=O)CN.CCCCCCOC.CS(C)=O.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(NCCC4CCOCC4)c3c2=O)c1C.

What is the InChIKey of 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane?

The InChIKey is DSGBQHDCQADKQM-QREZHNATSA-N. The full InChI is InChI=1S/C42H50ClF4N5O2.C7H16O.C3H7NO.C2H6OS/c1-5-6-33(48)37-25(4)36(8-7-32(37)43)52-40(31(24(2)3)21-27-19-29(44)22-30(45)20-27)51-39-38(41(52)53)35(49-16-11-26-12-17-54-18-13-26)23-34(50-39)28-9-14-42(46,47)15-10-28;1-3-4-5-6-7-8-2;1-3(5)2-4;1-4(2)3/h7-8,19-20,22-24,26,28,31,48H,5-6,9-18,21H2,1-4H3,(H,49,50);3-7H2,1-2H3;2,4H2,1H3;1-2H3/b48-33+;;;.

What are the key properties of 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane?

1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane has a molecular weight of 1035.77 g/mol, XLogP of 12.43, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminopropan-2-one;3-(3-butanimidoyl-4-chloro-2-methylphenyl)-7-(4,4-difluorocyclohexyl)-2-[1-(3,5-difluorophenyl)-3-methylbutan-2-yl]-5-[2-(oxan-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-4-one;1-methoxyhexane;methylsulfinylmethane is sourced from PubChem (CID 177210608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).