2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C30H27FN6O3 — CID 121468978

IUPAC2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC(=O)c1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C
InChIInChI=1S/C30H27FN6O3/c1-16(39)26-12-20(14-36(26)2)33-30-34-24(13-27(32)35-30)21-4-3-5-25(22(21)15-38)37-9-8-18-10-19(17-6-7-17)11-23(31)28(18)29(37)40/h3-5,8-14,17,38H,6-7,15H2,1-2H3,(H3,32,33,34,35)
InChIKeyACCGHHWQZSZDBZ-UHFFFAOYSA-N
MW538.58 g/mol
LogP4.82
Rot. Bonds7

About 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468978) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID121468978
Molecular FormulaC30H27FN6O3
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC Name2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC(=O)c1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C
InChIInChI=1S/C30H27FN6O3/c1-16(39)26-12-20(14-36(26)2)33-30-34-24(13-27(32)35-30)21-4-3-5-25(22(21)15-38)37-9-8-18-10-19(17-6-7-17)11-23(31)28(18)29(37)40/h3-5,8-14,17,38H,6-7,15H2,1-2H3,(H3,32,33,34,35)
InChIKeyACCGHHWQZSZDBZ-UHFFFAOYSA-N
XLogP4.82
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468978) is 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is CC(=O)c1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C.
What is the InChIKey of 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is ACCGHHWQZSZDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-16(39)26-12-20(14-36(26)2)33-30-34-24(13-27(32)35-30)21-4-3-5-25(22(21)15-38)37-9-8-18-10-19(17-6-7-17)11-23(31)28(18)29(37)40/h3-5,8-14,17,38H,6-7,15H2,1-2H3,(H3,32,33,34,35).
What are the key properties of 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 538.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(5-acetyl-1-methylpyrrol-3-yl)amino]-6-aminopyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).