N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine

C27H27N9 — CID 145308149

About N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine

N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine (PubChem CID 145308149) has the molecular formula C27H27N9 and a molecular weight of 477.58 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine
• PubChem CID: 145308149
• Molecular Formula: C27H27N9
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine
• SMILES: Cc1cn(-c2cncc3[nH]c(C4=CNNCc5ccc(-c6cncc(CN(C)C)c6)cc54)nc23)cn1
• InChI: InChI=1S/C27H27N9/c1-17-14-36(16-30-17)25-13-29-12-24-26(25)34-27(33-24)23-11-32-31-10-20-5-4-19(7-22(20)23)21-6-18(8-28-9-21)15-35(2)3/h4-9,11-14,16,31-32H,10,15H2,1-3H3,(H,33,34)
• InChIKey: DCFMXHWNOCMZKH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 99.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine?

The IUPAC name of N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine (CID 145308149) is N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine.

What is the SMILES notation for N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine?

The canonical SMILES for N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine is Cc1cn(-c2cncc3[nH]c(C4=CNNCc5ccc(-c6cncc(CN(C)C)c6)cc54)nc23)cn1.

What is the InChIKey of N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine?

The InChIKey is DCFMXHWNOCMZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9/c1-17-14-36(16-30-17)25-13-29-12-24-26(25)34-27(33-24)23-11-32-31-10-20-5-4-19(7-22(20)23)21-6-18(8-28-9-21)15-35(2)3/h4-9,11-14,16,31-32H,10,15H2,1-3H3,(H,33,34).

What are the key properties of N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine?

N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine has a molecular weight of 477.58 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[5-[5-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2,3-dihydro-1H-2,3-benzodiazepin-7-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 145308149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).