N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide

C26H30ClN9O2 — CID 154640713

About N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide

N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 154640713) has the molecular formula C26H30ClN9O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 154640713
• Molecular Formula: C26H30ClN9O2
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.22
• IUPAC Name: N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3nc(CN4CCN(CCO)CC4)[nH]c3c2)ncc1Cl
• InChI: InChI=1S/C26H30ClN9O2/c1-17(38)29-20-4-2-3-5-21(20)33-25-19(27)15-28-26(34-25)30-18-6-7-22-23(14-18)32-24(31-22)16-36-10-8-35(9-11-36)12-13-37/h2-7,14-15,37H,8-13,16H2,1H3,(H,29,38)(H,31,32)(H2,28,30,33,34)
• InChIKey: KVPZWOAJIKLXEX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 134.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide (CID 154640713) is N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3nc(CN4CCN(CCO)CC4)[nH]c3c2)ncc1Cl.

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

The InChIKey is KVPZWOAJIKLXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN9O2/c1-17(38)29-20-4-2-3-5-21(20)33-25-19(27)15-28-26(34-25)30-18-6-7-22-23(14-18)32-24(31-22)16-36-10-8-35(9-11-36)12-13-37/h2-7,14-15,37H,8-13,16H2,1H3,(H,29,38)(H,31,32)(H2,28,30,33,34).

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

N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 536.04 g/mol, XLogP of 3.56, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[[2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 154640713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).