4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile

C30H25FN6O2 — CID 158873402

About 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile

4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 158873402) has the molecular formula C30H25FN6O2 and a molecular weight of 520.57 g/mol. Its IUPAC name is 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile
• PubChem CID: 158873402
• Molecular Formula: C30H25FN6O2
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.20
• IUPAC Name: 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile
• SMILES: Cn1cc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
• InChI: InChI=1S/C30H25FN6O2/c1-36-15-17(9-21(36)14-32)10-28-34-25(13-27(33)35-28)22-3-2-4-26(23(22)16-38)37-8-7-19-11-20(18-5-6-18)12-24(31)29(19)30(37)39/h2-4,7-9,11-13,15,18,38H,5-6,10,16H2,1H3,(H2,33,34,35)
• InChIKey: JCCYJKWCKAUBHP-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile?

The IUPAC name of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile (CID 158873402) is 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile.

What is the SMILES notation for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile?

The canonical SMILES for 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N.

What is the InChIKey of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile?

The InChIKey is JCCYJKWCKAUBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2/c1-36-15-17(9-21(36)14-32)10-28-34-25(13-27(33)35-28)22-3-2-4-26(23(22)16-38)37-8-7-19-11-20(18-5-6-18)12-24(31)29(19)30(37)39/h2-4,7-9,11-13,15,18,38H,5-6,10,16H2,1H3,(H2,33,34,35).

What are the key properties of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile?

4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 520.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyrimidin-2-yl]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 158873402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).