N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide

C57H69N11O11S — CID 146224823

About N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide

N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 146224823) has the molecular formula C57H69N11O11S and a molecular weight of 1116.31 g/mol. Its IUPAC name is N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
• PubChem CID: 146224823
• Molecular Formula: C57H69N11O11S
• Molecular Weight: 1116.31 g/mol
• Exact Mass: 1115.49
• IUPAC Name: N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
• SMILES: CCCOc1cc(OCCCCN(C)CC(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C57H69N11O11S/c1-9-25-77-40-27-41(29-42(28-40)79-49-32-47-46(64(5)57(72)65(47)6)31-45(49)62-80(73,74)43-17-18-48(75-7)50(30-43)76-8)78-26-13-12-20-63(4)35-52(70)67-23-21-66(22-24-67)39-16-19-51(58-33-39)60-56-59-34-44-36(2)53(37(3)69)55(71)68(54(44)61-56)38-14-10-11-15-38/h16-19,27-34,38,62H,9-15,20-26,35H2,1-8H3,(H,58,59,60,61)
• InChIKey: XUKXXXFRCYYBEB-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 235.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.31
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?

The IUPAC name of N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide (CID 146224823) is N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is CCCOc1cc(OCCCCN(C)CC(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.

What is the InChIKey of N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?

The InChIKey is XUKXXXFRCYYBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69N11O11S/c1-9-25-77-40-27-41(29-42(28-40)79-49-32-47-46(64(5)57(72)65(47)6)31-45(49)62-80(73,74)43-17-18-48(75-7)50(30-43)76-8)78-26-13-12-20-63(4)35-52(70)67-23-21-66(22-24-67)39-16-19-51(58-33-39)60-56-59-34-44-36(2)53(37(3)69)55(71)68(54(44)61-56)38-14-10-11-15-38/h16-19,27-34,38,62H,9-15,20-26,35H2,1-8H3,(H,58,59,60,61).

What are the key properties of N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide?

N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 1116.31 g/mol, XLogP of 7.59, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[4-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]-methylamino]butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 146224823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).