2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide

C26H29ClN8O — CID 154640715

About 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide

2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (PubChem CID 154640715) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
• PubChem CID: 154640715
• Molecular Formula: C26H29ClN8O
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)ncc1Cl
• InChI: InChI=1S/C26H29ClN8O/c1-34(2)25(36)18-8-4-5-9-20(18)32-24-19(27)15-28-26(33-24)29-17-10-11-21-22(14-17)31-23(30-21)16-35-12-6-3-7-13-35/h4-5,8-11,14-15H,3,6-7,12-13,16H2,1-2H3,(H,30,31)(H2,28,29,32,33)
• InChIKey: AXOBNLBPEDNBQO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• 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	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (CID 154640715) is 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccccc1Nc1nc(Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?

The InChIKey is AXOBNLBPEDNBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O/c1-34(2)25(36)18-8-4-5-9-20(18)32-24-19(27)15-28-26(33-24)29-17-10-11-21-22(14-17)31-23(30-21)16-35-12-6-3-7-13-35/h4-5,8-11,14-15H,3,6-7,12-13,16H2,1-2H3,(H,30,31)(H2,28,29,32,33).

What are the key properties of 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?

2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 505.03 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 154640715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).