N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C30H29Cl2N7 — CID 58659485

About N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 58659485) has the molecular formula C30H29Cl2N7 and a molecular weight of 558.52 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 58659485
• Molecular Formula: C30H29Cl2N7
• Molecular Weight: 558.52 g/mol
• Exact Mass: 557.19
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: Clc1cc(CNCc2cccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)c2)nc(Cl)n1
• InChI: InChI=1S/C30H29Cl2N7/c31-27-15-23(35-30(32)38-27)17-33-16-20-6-3-7-21(14-20)18-39(19-28-36-24-10-1-2-11-25(24)37-28)26-12-4-8-22-9-5-13-34-29(22)26/h1-3,5-7,9-11,13-15,26,33H,4,8,12,16-19H2,(H,36,37)
• InChIKey: UVUQTMBCEJRDJR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.52
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 58659485) is N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Clc1cc(CNCc2cccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)c2)nc(Cl)n1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is UVUQTMBCEJRDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N7/c31-27-15-23(35-30(32)38-27)17-33-16-20-6-3-7-21(14-20)18-39(19-28-36-24-10-1-2-11-25(24)37-28)26-12-4-8-22-9-5-13-34-29(22)26/h1-3,5-7,9-11,13-15,26,33H,4,8,12,16-19H2,(H,36,37).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 558.52 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[3-[[(2,6-dichloropyrimidin-4-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 58659485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).