1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid

C26H26ClN5O2 — CID 170031375

About 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid

1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid (PubChem CID 170031375) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 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]-6,7-dihydroindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid
• PubChem CID: 170031375
• Molecular Formula: C26H26ClN5O2
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.18
• IUPAC Name: 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid
• SMILES: CN1CCc2c(cc(Nc3ncc(Cl)c(-n4cc(C(=O)O)c5c4CCC=C5)n3)cc2C2CC2)C1
• InChI: InChI=1S/C26H26ClN5O2/c1-31-9-8-18-16(13-31)10-17(11-20(18)15-6-7-15)29-26-28-12-22(27)24(30-26)32-14-21(25(33)34)19-4-2-3-5-23(19)32/h2,4,10-12,14-15H,3,5-9,13H2,1H3,(H,33,34)(H,28,29,30)
• InChIKey: NOLJSLNLRKPBPV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.19
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]-6,7-dihydroindole-3-carboxylic acid?

The IUPAC name of 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid (CID 170031375) is 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid.

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]-6,7-dihydroindole-3-carboxylic acid?

The canonical SMILES for 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid is CN1CCc2c(cc(Nc3ncc(Cl)c(-n4cc(C(=O)O)c5c4CCC=C5)n3)cc2C2CC2)C1.

What is the InChIKey of 1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid?

The InChIKey is NOLJSLNLRKPBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-31-9-8-18-16(13-31)10-17(11-20(18)15-6-7-15)29-26-28-12-22(27)24(30-26)32-14-21(25(33)34)19-4-2-3-5-23(19)32/h2,4,10-12,14-15H,3,5-9,13H2,1H3,(H,33,34)(H,28,29,30).

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]-6,7-dihydroindole-3-carboxylic acid?

1-[5-chloro-2-[(5-cyclopropyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6,7-dihydroindole-3-carboxylic acid has a molecular weight of 475.98 g/mol, XLogP of 5.19, 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]-6,7-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 170031375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).