2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid

C29H28ClN7O2 — CID 170030307

About 2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid

2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid (PubChem CID 170030307) has the molecular formula C29H28ClN7O2 and a molecular weight of 542.04 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
• PubChem CID: 170030307
• Molecular Formula: C29H28ClN7O2
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
• SMILES: CN1CCc2c(cc(Nc3ncc(Cl)c(N4CC(C)(CC(=O)O)c5ccccc54)n3)cc2-c2cncnc2)C1
• InChI: InChI=1S/C29H28ClN7O2/c1-29(11-26(38)39)16-37(25-6-4-3-5-23(25)29)27-24(30)14-33-28(35-27)34-20-9-18-15-36(2)8-7-21(18)22(10-20)19-12-31-17-32-13-19/h3-6,9-10,12-14,17H,7-8,11,15-16H2,1-2H3,(H,38,39)(H,33,34,35)
• InChIKey: MOOGYPZTBFKICH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid (CID 170030307) is 2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid.

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

The canonical SMILES for 2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid is CN1CCc2c(cc(Nc3ncc(Cl)c(N4CC(C)(CC(=O)O)c5ccccc54)n3)cc2-c2cncnc2)C1.

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

The InChIKey is MOOGYPZTBFKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O2/c1-29(11-26(38)39)16-37(25-6-4-3-5-23(25)29)27-24(30)14-33-28(35-27)34-20-9-18-15-36(2)8-7-21(18)22(10-20)19-12-31-17-32-13-19/h3-6,9-10,12-14,17H,7-8,11,15-16H2,1-2H3,(H,38,39)(H,33,34,35).

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

2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid has a molecular weight of 542.04 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-chloro-2-[(2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 170030307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).