[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate

C35H32FN9O3 — CID 121362092

About [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate

[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 121362092) has the molecular formula C35H32FN9O3 and a molecular weight of 645.70 g/mol. Its IUPAC name is [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate
• PubChem CID: 121362092
• Molecular Formula: C35H32FN9O3
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.26
• IUPAC Name: [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate
• SMILES: Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COC(=O)[C@@H](N)Cc3ccccc3)n2)cn1
• InChI: InChI=1S/C35H32FN9O3/c1-44-18-24(17-39-44)40-35-42-31(41-34(38)43-35)25-8-5-9-29(26(25)19-48-33(47)28(37)14-20-6-3-2-4-7-20)45-13-12-22-15-23(21-10-11-21)16-27(36)30(22)32(45)46/h2-9,12-13,15-18,21,28H,10-11,14,19,37H2,1H3,(H3,38,40,41,42,43)/t28-/m0/s1
• InChIKey: NZLFIELETZERTO-NDEPHWFRSA-N
• XLogP: 4.53
• TPSA: 168.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate?

The IUPAC name of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate (CID 121362092) is [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate.

What is the SMILES notation for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate?

The canonical SMILES for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate is Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COC(=O)[C@@H](N)Cc3ccccc3)n2)cn1.

What is the InChIKey of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate?

The InChIKey is NZLFIELETZERTO-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H32FN9O3/c1-44-18-24(17-39-44)40-35-42-31(41-34(38)43-35)25-8-5-9-29(26(25)19-48-33(47)28(37)14-20-6-3-2-4-7-20)45-13-12-22-15-23(21-10-11-21)16-27(36)30(22)32(45)46/h2-9,12-13,15-18,21,28H,10-11,14,19,37H2,1H3,(H3,38,40,41,42,43)/t28-/m0/s1.

What are the key properties of [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate?

[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 645.70 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 121362092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).