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

C25H26ClN5O4 — CID 155462267

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

1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid (PubChem CID 155462267) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid
• PubChem CID: 155462267
• Molecular Formula: C25H26ClN5O4
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.17
• IUPAC Name: 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N3CC(CO)(C(=O)O)c4ccccc43)n1)CN(C)CC2
• InChI: InChI=1S/C25H26ClN5O4/c1-30-8-7-15-10-21(35-2)19(9-16(15)12-30)28-24-27-11-18(26)22(29-24)31-13-25(14-32,23(33)34)17-5-3-4-6-20(17)31/h3-6,9-11,32H,7-8,12-14H2,1-2H3,(H,33,34)(H,27,28,29)
• InChIKey: QWDVRAIVHMELLR-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid?

The IUPAC name of 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid (CID 155462267) is 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid.

What is the SMILES notation for 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid?

The canonical SMILES for 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid is COc1cc2c(cc1Nc1ncc(Cl)c(N3CC(CO)(C(=O)O)c4ccccc43)n1)CN(C)CC2.

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

The InChIKey is QWDVRAIVHMELLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-30-8-7-15-10-21(35-2)19(9-16(15)12-30)28-24-27-11-18(26)22(29-24)31-13-25(14-32,23(33)34)17-5-3-4-6-20(17)31/h3-6,9-11,32H,7-8,12-14H2,1-2H3,(H,33,34)(H,27,28,29).

What are the key properties of 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid?

1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid has a molecular weight of 495.97 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid is sourced from PubChem (CID 155462267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).