N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide

C₂₅H₃₄ClN₇O₃ — CID 151819091

About N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide

N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide (PubChem CID 151819091) has the molecular formula C₂₅H₃₄ClN₇O₃ and a molecular weight of 516.05 g/mol. Its IUPAC name is N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
• PubChem CID: 151819091
• Molecular Formula: C₂₅H₃₄ClN₇O₃
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1
• InChI: InChI=1S/C25H34ClN7O3/c1-16(34)27-13-17-6-5-10-32(15-17)23-28-14-19(26)22(30-23)29-18-7-8-20-21(12-18)33(24(35)31(20)4)11-9-25(2,3)36/h7-8,12,14,17,36H,5-6,9-11,13,15H2,1-4H3,(H,27,34)(H,28,29,30)
• InChIKey: SCGAXOCSIDEFCM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 117.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide?

The IUPAC name of N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide (CID 151819091) is N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide is CC(=O)NCC1CCCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1.

What is the InChIKey of N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide?

The InChIKey is SCGAXOCSIDEFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O3/c1-16(34)27-13-17-6-5-10-32(15-17)23-28-14-19(26)22(30-23)29-18-7-8-20-21(12-18)33(24(35)31(20)4)11-9-25(2,3)36/h7-8,12,14,17,36H,5-6,9-11,13,15H2,1-4H3,(H,27,34)(H,28,29,30).

What are the key properties of N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide?

N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide has a molecular weight of 516.05 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 151819091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151819091 — identifiers, structure, computed properties (public domain)

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