6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one

C30H32FN7O4 — CID 46909091

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one
SMILESCC(O)Cn1cc(Nc2nc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)cn1
InChIInChI=1S/C30H32FN7O4/c1-17(40)13-37-14-20(12-32-37)34-27-29(42)36(5)15-24(35-27)21-7-6-8-25(22(21)16-39)38-28(41)26-18(11-33-38)9-19(10-23(26)31)30(2,3)4/h6-12,14-15,17,39-40H,13,16H2,1-5H3,(H,34,35)
InChIKeyBWZAVUYNGPZMBP-UHFFFAOYSA-N
MW573.63 g/mol
LogP3.40
Rot. Bonds7

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one (PubChem CID 46909091) has the molecular formula C30H32FN7O4 and a molecular weight of 573.63 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one
PubChem CID46909091
Molecular FormulaC30H32FN7O4
Molecular Weight573.63 g/mol
Exact Mass573.25
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one
SMILESCC(O)Cn1cc(Nc2nc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)cn1
InChIInChI=1S/C30H32FN7O4/c1-17(40)13-37-14-20(12-32-37)34-27-29(42)36(5)15-24(35-27)21-7-6-8-25(22(21)16-39)38-28(41)26-18(11-33-38)9-19(10-23(26)31)30(2,3)4/h6-12,14-15,17,39-40H,13,16H2,1-5H3,(H,34,35)
InChIKeyBWZAVUYNGPZMBP-UHFFFAOYSA-N
XLogP3.40
TPSA140.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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CID 44600893
6-Tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
CID 137657550
2-fluoro-N-(1-{2-[(2-hydroxy-2-phenylethyl)(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide
CID 45169488
6-Cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyridin-3-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44546615
6-Tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
CID 46908323
6-Tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
CID 46908708
2-[3-[5-[[5-[(3-Aminopyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
CID 46908803
6-Tert-butyl-8-fluoro-2-[3-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
CID 46908998
6-Tert-butyl-2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 46909092
2-[3-[6-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one
CID 46909189
2-[3-[6-[(1-Ethylpyrazol-4-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-6-(2-hydroxypropan-2-yl)isoquinolin-1-one
CID 46909190

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one (CID 46909091) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one is CC(O)Cn1cc(Nc2nc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)cn1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one?
The InChIKey is BWZAVUYNGPZMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O4/c1-17(40)13-37-14-20(12-32-37)34-27-29(42)36(5)15-24(35-27)21-7-6-8-25(22(21)16-39)38-28(41)26-18(11-33-38)9-19(10-23(26)31)30(2,3)4/h6-12,14-15,17,39-40H,13,16H2,1-5H3,(H,34,35).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one has a molecular weight of 573.63 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[[1-(2-hydroxypropyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 46909091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).