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

C27H32ClN9O — CID 154640721

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

2-[[5-chloro-2-[[2-[(4-ethylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (PubChem CID 154640721) has the molecular formula C27H32ClN9O and a molecular weight of 534.07 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-[(4-ethylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[[2-[(4-ethylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
• PubChem CID: 154640721
• Molecular Formula: C27H32ClN9O
• Molecular Weight: 534.07 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-[[5-chloro-2-[[2-[(4-ethylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
• SMILES: CCN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)N(C)C)n4)cc3[nH]2)CC1
• InChI: InChI=1S/C27H32ClN9O/c1-4-36-11-13-37(14-12-36)17-24-31-22-10-9-18(15-23(22)32-24)30-27-29-16-20(28)25(34-27)33-21-8-6-5-7-19(21)26(38)35(2)3/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,31,32)(H2,29,30,33,34)
• InChIKey: BKJFVHWEMCMTDU-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.07
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-2-[[2-[(4-ethylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (CID 154640721) is 2-[[5-chloro-2-[[2-[(4-ethylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.

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

The canonical SMILES for 2-[[5-chloro-2-[[2-[(4-ethylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is CCN1CCN(Cc2nc3ccc(Nc4ncc(Cl)c(Nc5ccccc5C(=O)N(C)C)n4)cc3[nH]2)CC1.

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

The InChIKey is BKJFVHWEMCMTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN9O/c1-4-36-11-13-37(14-12-36)17-24-31-22-10-9-18(15-23(22)32-24)30-27-29-16-20(28)25(34-27)33-21-8-6-5-7-19(21)26(38)35(2)3/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,31,32)(H2,29,30,33,34).

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

2-[[5-chloro-2-[[2-[(4-ethylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 534.07 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[[2-[(4-ethylpiperazin-1-yl)methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 154640721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).