2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid

C26H26ClF2N5O3 — CID 155462239

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

2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid (PubChem CID 155462239) has the molecular formula C26H26ClF2N5O3 and a molecular weight of 529.98 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid
• PubChem CID: 155462239
• Molecular Formula: C26H26ClF2N5O3
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N3CC(C)(CC(=O)O)c4cc(F)c(F)cc43)n1)CN(C)CC2
• InChI: InChI=1S/C26H26ClF2N5O3/c1-26(10-23(35)36)13-34(21-9-19(29)18(28)8-16(21)26)24-17(27)11-30-25(32-24)31-20-6-15-12-33(2)5-4-14(15)7-22(20)37-3/h6-9,11H,4-5,10,12-13H2,1-3H3,(H,35,36)(H,30,31,32)
• InChIKey: NHPFWUXDOSTFGW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid (CID 155462239) is 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid.

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

The canonical SMILES for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid is COc1cc2c(cc1Nc1ncc(Cl)c(N3CC(C)(CC(=O)O)c4cc(F)c(F)cc43)n1)CN(C)CC2.

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

The InChIKey is NHPFWUXDOSTFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O3/c1-26(10-23(35)36)13-34(21-9-19(29)18(28)8-16(21)26)24-17(27)11-30-25(32-24)31-20-6-15-12-33(2)5-4-14(15)7-22(20)37-3/h6-9,11H,4-5,10,12-13H2,1-3H3,(H,35,36)(H,30,31,32).

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

2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid has a molecular weight of 529.98 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 155462239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).