N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

C28H30BrN7 — CID 69328594

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (PubChem CID 69328594) has the molecular formula C28H30BrN7 and a molecular weight of 544.50 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
• PubChem CID: 69328594
• Molecular Formula: C28H30BrN7
• Molecular Weight: 544.50 g/mol
• Exact Mass: 543.17
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
• SMILES: Br.c1cnc2c(c1)CCCC2N(Cc1ccc(CNc2ccn[nH]2)cc1)Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H29N7.BrH/c1-2-8-24-23(7-1)32-27(33-24)19-35(25-9-3-5-22-6-4-15-29-28(22)25)18-21-12-10-20(11-13-21)17-30-26-14-16-31-34-26;/h1-2,4,6-8,10-16,25H,3,5,9,17-19H2,(H,32,33)(H2,30,31,34);1H
• InChIKey: NWIUAABBISHOOX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (CID 69328594) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is Br.c1cnc2c(c1)CCCC2N(Cc1ccc(CNc2ccn[nH]2)cc1)Cc1nc2ccccc2[nH]1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

The InChIKey is NWIUAABBISHOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7.BrH/c1-2-8-24-23(7-1)32-27(33-24)19-35(25-9-3-5-22-6-4-15-29-28(22)25)18-21-12-10-20(11-13-21)17-30-26-14-16-31-34-26;/h1-2,4,6-8,10-16,25H,3,5,9,17-19H2,(H,32,33)(H2,30,31,34);1H.

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide has a molecular weight of 544.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is sourced from PubChem (CID 69328594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).