2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride

C28H39Cl2N5 — CID 69001981

About 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride

2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride (PubChem CID 69001981) has the molecular formula C28H39Cl2N5 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride.

Molecular Properties

• Compound Name: 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride
• PubChem CID: 69001981
• Molecular Formula: C28H39Cl2N5
• Molecular Weight: 516.56 g/mol
• Exact Mass: 515.26
• IUPAC Name: 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride
• SMILES: Cc1cc(C)c2nc(C3CC3)n(Cc3ccc(C=CCN4CCN(C(C)C)CC4)cc3)c2n1.Cl.Cl
• InChI: InChI=1S/C28H37N5.2ClH/c1-20(2)32-16-14-31(15-17-32)13-5-6-23-7-9-24(10-8-23)19-33-27(25-11-12-25)30-26-21(3)18-22(4)29-28(26)33;;/h5-10,18,20,25H,11-17,19H2,1-4H3;2*1H
• InChIKey: RPUYTJGDDLBGKE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride?

The IUPAC name of 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride (CID 69001981) is 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride.

What is the SMILES notation for 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride?

The canonical SMILES for 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride is Cc1cc(C)c2nc(C3CC3)n(Cc3ccc(C=CCN4CCN(C(C)C)CC4)cc3)c2n1.Cl.Cl.

What is the InChIKey of 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride?

The InChIKey is RPUYTJGDDLBGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5.2ClH/c1-20(2)32-16-14-31(15-17-32)13-5-6-23-7-9-24(10-8-23)19-33-27(25-11-12-25)30-26-21(3)18-22(4)29-28(26)33;;/h5-10,18,20,25H,11-17,19H2,1-4H3;2*1H.

What are the key properties of 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride?

2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride has a molecular weight of 516.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-5,7-dimethyl-3-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride is sourced from PubChem (CID 69001981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).