2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C27H24FN7O2 — CID 121468974

IUPAC2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCn1ccc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)n1
InChIInChI=1S/C27H24FN7O2/c1-34-9-8-24(33-34)32-27-30-21(13-23(29)31-27)18-3-2-4-22(19(18)14-36)35-10-7-16-11-17(15-5-6-15)12-20(28)25(16)26(35)37/h2-4,7-13,15,36H,5-6,14H2,1H3,(H3,29,30,31,32,33)
InChIKeyWDCMSXNCKGIFOM-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.02
Rot. Bonds6

About 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468974) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID121468974
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCn1ccc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)n1
InChIInChI=1S/C27H24FN7O2/c1-34-9-8-24(33-34)32-27-30-21(13-23(29)31-27)18-3-2-4-22(19(18)14-36)35-10-7-16-11-17(15-5-6-15)12-20(28)25(16)26(35)37/h2-4,7-13,15,36H,5-6,14H2,1H3,(H3,29,30,31,32,33)
InChIKeyWDCMSXNCKGIFOM-UHFFFAOYSA-N
XLogP4.02
TPSA123.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468974) is 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Cn1ccc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)n1.
What is the InChIKey of 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is WDCMSXNCKGIFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-34-9-8-24(33-34)32-27-30-21(13-23(29)31-27)18-3-2-4-22(19(18)14-36)35-10-7-16-11-17(15-5-6-15)12-20(28)25(16)26(35)37/h2-4,7-13,15,36H,5-6,14H2,1H3,(H3,29,30,31,32,33).
What are the key properties of 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 497.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).