6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride

C27H34ClN9O — CID 129245717

About 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride

6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride (PubChem CID 129245717) has the molecular formula C27H34ClN9O and a molecular weight of 536.08 g/mol. Its IUPAC name is 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
• PubChem CID: 129245717
• Molecular Formula: C27H34ClN9O
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.26
• IUPAC Name: 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride
• SMILES: COc1c(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)ncnc1N(C)CC1CC1.Cl
• InChI: InChI=1S/C27H33N9O.ClH/c1-35(15-18-3-4-18)26-25(37-2)24(30-17-31-26)20-5-6-21-22(14-20)33-27(32-21)34-23-13-19(7-8-29-23)16-36-11-9-28-10-12-36;/h5-8,13-14,17-18,28H,3-4,9-12,15-16H2,1-2H3,(H2,29,32,33,34);1H
• InChIKey: YUOJCPJZQAKBMH-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 107.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride?

The IUPAC name of 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride (CID 129245717) is 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride.

What is the SMILES notation for 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride?

The canonical SMILES for 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride is COc1c(-c2ccc3nc(Nc4cc(CN5CCNCC5)ccn4)[nH]c3c2)ncnc1N(C)CC1CC1.Cl.

What is the InChIKey of 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride?

The InChIKey is YUOJCPJZQAKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O.ClH/c1-35(15-18-3-4-18)26-25(37-2)24(30-17-31-26)20-5-6-21-22(14-20)33-27(32-21)34-23-13-19(7-8-29-23)16-36-11-9-28-10-12-36;/h5-8,13-14,17-18,28H,3-4,9-12,15-16H2,1-2H3,(H2,29,32,33,34);1H.

What are the key properties of 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride?

6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride has a molecular weight of 536.08 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 129245717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).