3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

C31H33N7O — CID 58980055

About 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 58980055) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
• PubChem CID: 58980055
• Molecular Formula: C31H33N7O
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.27
• IUPAC Name: 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
• SMILES: CCn1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)CN(C)CC5)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
• InChI: InChI=1S/C31H33N7O/c1-5-38-19-27(29(35-38)21-8-10-24(11-9-21)33-31(39)36(2)3)25-12-14-32-30-26(25)17-28(34-30)22-7-6-20-13-15-37(4)18-23(20)16-22/h6-12,14,16-17,19H,5,13,15,18H2,1-4H3,(H,32,34)(H,33,39)
• InChIKey: ITTLPXCDAJLDCD-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?

The IUPAC name of 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 58980055) is 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?

The canonical SMILES for 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is CCn1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)CN(C)CC5)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.

What is the InChIKey of 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?

The InChIKey is ITTLPXCDAJLDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O/c1-5-38-19-27(29(35-38)21-8-10-24(11-9-21)33-31(39)36(2)3)25-12-14-32-30-26(25)17-28(34-30)22-7-6-20-13-15-37(4)18-23(20)16-22/h6-12,14,16-17,19H,5,13,15,18H2,1-4H3,(H,32,34)(H,33,39).

What are the key properties of 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?

3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 519.65 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-ethyl-4-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 58980055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).