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

C28H32ClN5O3 — CID 175235233

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

methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate (PubChem CID 175235233) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate
• PubChem CID: 175235233
• Molecular Formula: C28H32ClN5O3
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.22
• IUPAC Name: methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate
• SMILES: COC(=O)[C@@H](C)C1(C)CN(c2nc(Nc3cc4c(cc3OC)CCN(C)C4)ncc2Cl)c2ccccc21
• InChI: InChI=1S/C28H32ClN5O3/c1-17(26(35)37-5)28(2)16-34(23-9-7-6-8-20(23)28)25-21(29)14-30-27(32-25)31-22-12-19-15-33(3)11-10-18(19)13-24(22)36-4/h6-9,12-14,17H,10-11,15-16H2,1-5H3,(H,30,31,32)/t17-,28?/m1/s1
• InChIKey: QQAWUULVZASSFL-WPUOIDIFSA-N
• XLogP: 5.09
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate (CID 175235233) is methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate.

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

The canonical SMILES for methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate is COC(=O)[C@@H](C)C1(C)CN(c2nc(Nc3cc4c(cc3OC)CCN(C)C4)ncc2Cl)c2ccccc21.

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

The InChIKey is QQAWUULVZASSFL-WPUOIDIFSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-17(26(35)37-5)28(2)16-34(23-9-7-6-8-20(23)28)25-21(29)14-30-27(32-25)31-22-12-19-15-33(3)11-10-18(19)13-24(22)36-4/h6-9,12-14,17H,10-11,15-16H2,1-5H3,(H,30,31,32)/t17-,28?/m1/s1.

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

methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate has a molecular weight of 522.05 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate is sourced from PubChem (CID 175235233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).