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

C26H27ClFN5O3 — CID 155462300

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

2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid (PubChem CID 155462300) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is 2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid
• PubChem CID: 155462300
• Molecular Formula: C26H27ClFN5O3
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.18
• IUPAC Name: 2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N3C[C@@](C)(CC(=O)O)c4ccc(F)cc43)n1)CN(C)CC2
• InChI: InChI=1S/C26H27ClFN5O3/c1-26(11-23(34)35)14-33(21-10-17(28)4-5-18(21)26)24-19(27)12-29-25(31-24)30-20-8-16-13-32(2)7-6-15(16)9-22(20)36-3/h4-5,8-10,12H,6-7,11,13-14H2,1-3H3,(H,34,35)(H,29,30,31)/t26-/m1/s1
• InChIKey: DHDZTICZIQHWDV-AREMUKBSSA-N
• XLogP: 4.89
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid (CID 155462300) is 2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid is COc1cc2c(cc1Nc1ncc(Cl)c(N3C[C@@](C)(CC(=O)O)c4ccc(F)cc43)n1)CN(C)CC2.

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

The InChIKey is DHDZTICZIQHWDV-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-26(11-23(34)35)14-33(21-10-17(28)4-5-18(21)26)24-19(27)12-29-25(31-24)30-20-8-16-13-32(2)7-6-15(16)9-22(20)36-3/h4-5,8-10,12H,6-7,11,13-14H2,1-3H3,(H,34,35)(H,29,30,31)/t26-/m1/s1.

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

2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid has a molecular weight of 511.99 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 155462300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).