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

C28H23FN8O2 — CID 121362167

IUPAC4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIInChI=1S/C28H23FN8O2/c1-36-13-18(11-19(36)12-30)32-28-34-25(33-27(31)35-28)20-3-2-4-23(21(20)14-38)37-8-7-16-9-17(15-5-6-15)10-22(29)24(16)26(37)39/h2-4,7-11,13,15,38H,5-6,14H2,1H3,(H3,31,32,33,34,35)
InChIKeyANZZKPOBRKUICD-UHFFFAOYSA-N
MW522.54 g/mol
LogP3.89
Rot. Bonds6

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-methylpyrrole-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-methylpyrrole-2-carbonitrile (PubChem CID 121362167) has the molecular formula C28H23FN8O2 and a molecular weight of 522.54 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-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-methylpyrrole-2-carbonitrile
PubChem CID121362167
Molecular FormulaC28H23FN8O2
Molecular Weight522.54 g/mol
Exact Mass522.19
IUPAC Name4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIInChI=1S/C28H23FN8O2/c1-36-13-18(11-19(36)12-30)32-28-34-25(33-27(31)35-28)20-3-2-4-23(21(20)14-38)37-8-7-16-9-17(15-5-6-15)10-22(29)24(16)26(37)39/h2-4,7-11,13,15,38H,5-6,14H2,1H3,(H3,31,32,33,34,35)
InChIKeyANZZKPOBRKUICD-UHFFFAOYSA-N
XLogP3.89
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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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-methylpyrrole-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-methylpyrrole-2-carbonitrile (CID 121362167) 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-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]-1,3,5-triazin-2-yl]amino]-1-methylpyrrole-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-methylpyrrole-2-carbonitrile is Cn1cc(Nc2nc(N)nc(-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]-1,3,5-triazin-2-yl]amino]-1-methylpyrrole-2-carbonitrile?
The InChIKey is ANZZKPOBRKUICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O2/c1-36-13-18(11-19(36)12-30)32-28-34-25(33-27(31)35-28)20-3-2-4-23(21(20)14-38)37-8-7-16-9-17(15-5-6-15)10-22(29)24(16)26(37)39/h2-4,7-11,13,15,38H,5-6,14H2,1H3,(H3,31,32,33,34,35).
What are the key properties of 4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]amino]-1-methylpyrrole-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-methylpyrrole-2-carbonitrile has a molecular weight of 522.54 g/mol, XLogP of 3.89, 6 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-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 121362167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).