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

C28H30ClN5O4 — CID 170028957

About 2-[1-[5-chloro-2-[[2-methyl-5-(oxetan-3-yloxy)-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-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid (PubChem CID 170028957) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[[2-methyl-5-(oxetan-3-yloxy)-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-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
• PubChem CID: 170028957
• Molecular Formula: C28H30ClN5O4
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-[1-[5-chloro-2-[[2-methyl-5-(oxetan-3-yloxy)-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)cc2OC2COC2)C1
• InChI: InChI=1S/C28H30ClN5O4/c1-28(11-25(35)36)16-34(23-6-4-3-5-21(23)28)26-22(29)12-30-27(32-26)31-18-9-17-13-33(2)8-7-20(17)24(10-18)38-19-14-37-15-19/h3-6,9-10,12,19H,7-8,11,13-16H2,1-2H3,(H,35,36)(H,30,31,32)
• InChIKey: XGCYUHQABJFPTP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	4.52
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-(oxetan-3-yloxy)-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-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid (CID 170028957) is 2-[1-[5-chloro-2-[[2-methyl-5-(oxetan-3-yloxy)-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-(oxetan-3-yloxy)-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-(oxetan-3-yloxy)-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)cc2OC2COC2)C1.

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

The InChIKey is XGCYUHQABJFPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-28(11-25(35)36)16-34(23-6-4-3-5-21(23)28)26-22(29)12-30-27(32-26)31-18-9-17-13-33(2)8-7-20(17)24(10-18)38-19-14-37-15-19/h3-6,9-10,12,19H,7-8,11,13-16H2,1-2H3,(H,35,36)(H,30,31,32).

What are the key properties of 2-[1-[5-chloro-2-[[2-methyl-5-(oxetan-3-yloxy)-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-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid has a molecular weight of 536.03 g/mol, XLogP of 4.52, 7 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-(oxetan-3-yloxy)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 170028957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).