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

C28H25FN6O2 — CID 161435782

IUPAC2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCn1ccc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)n1
InChIInChI=1S/C28H25FN6O2/c1-34-9-8-19(33-34)13-26-31-23(14-25(30)32-26)20-3-2-4-24(21(20)15-36)35-10-7-17-11-18(16-5-6-16)12-22(29)27(17)28(35)37/h2-4,7-12,14,16,36H,5-6,13,15H2,1H3,(H2,30,31,32)
InChIKeyVYPXVXVEBAJAKD-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.86
Rot. Bonds6

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

2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 161435782) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID161435782
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC Name2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCn1ccc(Cc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)n1
InChIInChI=1S/C28H25FN6O2/c1-34-9-8-19(33-34)13-26-31-23(14-25(30)32-26)20-3-2-4-24(21(20)15-36)35-10-7-17-11-18(16-5-6-16)12-22(29)27(17)28(35)37/h2-4,7-12,14,16,36H,5-6,13,15H2,1H3,(H2,30,31,32)
InChIKeyVYPXVXVEBAJAKD-UHFFFAOYSA-N
XLogP3.86
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[3-[6-amino-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 159454132
2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride
CID 121468986
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 136961398
2-[3-[6-amino-2-[4-(oxan-4-ylamino)anilino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 122418313
4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 159418434
2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;carbon dioxide;prop-2-enoic acid
CID 160957789
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[[3-(2-oxobut-3-enyl)phenyl]methyl]pyrazin-2-yl]phenyl]isoquinolin-1-one
CID 158532000
2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid
CID 121362033
2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529639
N-[[3-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
CID 144821748
2-[3-[4-amino-6-[[1-[(1-methylpiperidin-2-yl)methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121362142

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]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)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 161435782) is 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]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)methyl]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)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Cn1ccc(Cc2nc(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)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is VYPXVXVEBAJAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-34-9-8-19(33-34)13-26-31-23(14-25(30)32-26)20-3-2-4-24(21(20)15-36)35-10-7-17-11-18(16-5-6-16)12-22(29)27(17)28(35)37/h2-4,7-12,14,16,36H,5-6,13,15H2,1H3,(H2,30,31,32).
What are the key properties of 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 496.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 161435782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).