8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one

C31H29FN6O4 — CID 89029738

IUPAC8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
SMILESC=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccn(C(C)C)c(=O)n5)c(=O)n(C)c4)c3CO)ncc2c1
InChIInChI=1S/C31H29FN6O4/c1-17(2)19-11-20-14-33-38(30(41)28(20)24(32)12-19)26-8-6-7-22(23(26)16-39)21-13-25(29(40)36(5)15-21)34-27-9-10-37(18(3)4)31(42)35-27/h6-15,18,39H,1,16H2,2-5H3,(H,34,35,42)
InChIKeyDPVAKMYFEXBRCP-UHFFFAOYSA-N
MW568.61 g/mol
LogP4.30
Rot. Bonds7

About 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one

8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one (PubChem CID 89029738) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one.

Molecular Properties

Compound Name8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
PubChem CID89029738
Molecular FormulaC31H29FN6O4
Molecular Weight568.61 g/mol
Exact Mass568.22
IUPAC Name8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
SMILESC=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccn(C(C)C)c(=O)n5)c(=O)n(C)c4)c3CO)ncc2c1
InChIInChI=1S/C31H29FN6O4/c1-17(2)19-11-20-14-33-38(30(41)28(20)24(32)12-19)26-8-6-7-22(23(26)16-39)21-13-25(29(40)36(5)15-21)34-27-9-10-37(18(3)4)31(42)35-27/h6-15,18,39H,1,16H2,2-5H3,(H,34,35,42)
InChIKeyDPVAKMYFEXBRCP-UHFFFAOYSA-N
XLogP4.30
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
The IUPAC name of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one (CID 89029738) is 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one.
What is the SMILES notation for 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
The canonical SMILES for 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one is C=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccn(C(C)C)c(=O)n5)c(=O)n(C)c4)c3CO)ncc2c1.
What is the InChIKey of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
The InChIKey is DPVAKMYFEXBRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4/c1-17(2)19-11-20-14-33-38(30(41)28(20)24(32)12-19)26-8-6-7-22(23(26)16-39)21-13-25(29(40)36(5)15-21)34-27-9-10-37(18(3)4)31(42)35-27/h6-15,18,39H,1,16H2,2-5H3,(H,34,35,42).
What are the key properties of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one has a molecular weight of 568.61 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(2-oxo-1-propan-2-ylpyrimidin-4-yl)amino]-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one is sourced from PubChem (CID 89029738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).