3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide

C29H30N6O2 — CID 118887177

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide (PubChem CID 118887177) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide
• PubChem CID: 118887177
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc2[nH]cnc2c(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C29H30N6O2/c1-18-8-9-22(33-28(36)20-6-5-7-21(12-20)29(3,4)16-30)13-23(18)24-14-25-26(32-17-31-25)27(34-24)35-10-11-37-15-19(35)2/h5-9,12-14,17,19H,10-11,15H2,1-4H3,(H,31,32)(H,33,36)/t19-/m1/s1
• InChIKey: GSQKDMLPDJSLHN-LJQANCHMSA-N
• XLogP: 5.21
• TPSA: 106.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide?

The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide (CID 118887177) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide.

What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide?

The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc2[nH]cnc2c(N2CCOC[C@H]2C)n1.

What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide?

The InChIKey is GSQKDMLPDJSLHN-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-18-8-9-22(33-28(36)20-6-5-7-21(12-20)29(3,4)16-30)13-23(18)24-14-25-26(32-17-31-25)27(34-24)35-10-11-37-15-19(35)2/h5-9,12-14,17,19H,10-11,15H2,1-4H3,(H,31,32)(H,33,36)/t19-/m1/s1.

What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide?

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]benzamide is sourced from PubChem (CID 118887177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).