2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C26H29ClN8O — CID 154640758

About 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 154640758) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 154640758
• Molecular Formula: C26H29ClN8O
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCC(C)CC4)[nH]c3c2)ncc1Cl
• InChI: InChI=1S/C26H29ClN8O/c1-16-9-11-35(12-10-16)15-23-31-21-8-7-17(13-22(21)32-23)30-26-29-14-19(27)24(34-26)33-20-6-4-3-5-18(20)25(36)28-2/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,28,36)(H,31,32)(H2,29,30,33,34)
• InChIKey: BNGQNGXHNJDIDM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 154640758) is 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCC(C)CC4)[nH]c3c2)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is BNGQNGXHNJDIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O/c1-16-9-11-35(12-10-16)15-23-31-21-8-7-17(13-22(21)32-23)30-26-29-14-19(27)24(34-26)33-20-6-4-3-5-18(20)25(36)28-2/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,28,36)(H,31,32)(H2,29,30,33,34).

What are the key properties of 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 505.03 g/mol, XLogP of 5.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[2-[(4-methylpiperidin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 154640758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).