4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile

C30H25FN8O2 — CID 121362063

About 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile

4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile (PubChem CID 121362063) has the molecular formula C30H25FN8O2 and a molecular weight of 548.58 g/mol. Its IUPAC name is 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile
• PubChem CID: 121362063
• Molecular Formula: C30H25FN8O2
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.21
• IUPAC Name: 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile
• SMILES: N#Cc1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C1CC1
• InChI: InChI=1S/C30H25FN8O2/c31-24-11-18(16-4-5-16)10-17-8-9-38(28(41)26(17)24)25-3-1-2-22(23(25)15-40)27-35-29(33)37-30(36-27)34-19-12-21(13-32)39(14-19)20-6-7-20/h1-3,8-12,14,16,20,40H,4-7,15H2,(H3,33,34,35,36,37)
• InChIKey: PZZZRQOJGNDQJN-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile?

The IUPAC name of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile (CID 121362063) is 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile.

What is the SMILES notation for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile?

The canonical SMILES for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile is N#Cc1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C1CC1.

What is the InChIKey of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile?

The InChIKey is PZZZRQOJGNDQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O2/c31-24-11-18(16-4-5-16)10-17-8-9-38(28(41)26(17)24)25-3-1-2-22(23(25)15-40)27-35-29(33)37-30(36-27)34-19-12-21(13-32)39(14-19)20-6-7-20/h1-3,8-12,14,16,20,40H,4-7,15H2,(H3,33,34,35,36,37).

What are the key properties of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile?

4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile has a molecular weight of 548.58 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-cyclopropylpyrrole-2-carbonitrile is sourced from PubChem (CID 121362063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).