1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide

C28H31ClN6O — CID 170028800

About 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide

1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide (PubChem CID 170028800) has the molecular formula C28H31ClN6O and a molecular weight of 503.05 g/mol. Its IUPAC name is 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide
• PubChem CID: 170028800
• Molecular Formula: C28H31ClN6O
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide
• SMILES: CNC(=O)C1(C)CN(c2nc(Nc3cc4c(c(C5CC5)c3)CCN(C)C4)ncc2Cl)c2ccccc21
• InChI: InChI=1S/C28H31ClN6O/c1-28(26(36)30-2)16-35(24-7-5-4-6-22(24)28)25-23(29)14-31-27(33-25)32-19-12-18-15-34(3)11-10-20(18)21(13-19)17-8-9-17/h4-7,12-14,17H,8-11,15-16H2,1-3H3,(H,30,36)(H,31,32,33)
• InChIKey: VYQGROFWRMQVIW-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide?

The IUPAC name of 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide (CID 170028800) is 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide.

What is the SMILES notation for 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide?

The canonical SMILES for 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide is CNC(=O)C1(C)CN(c2nc(Nc3cc4c(c(C5CC5)c3)CCN(C)C4)ncc2Cl)c2ccccc21.

What is the InChIKey of 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide?

The InChIKey is VYQGROFWRMQVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O/c1-28(26(36)30-2)16-35(24-7-5-4-6-22(24)28)25-23(29)14-31-27(33-25)32-19-12-18-15-34(3)11-10-20(18)21(13-19)17-8-9-17/h4-7,12-14,17H,8-11,15-16H2,1-3H3,(H,30,36)(H,31,32,33).

What are the key properties of 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide?

1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide has a molecular weight of 503.05 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-N,3-dimethyl-2H-indole-3-carboxamide is sourced from PubChem (CID 170028800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).