3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one

C18H17FN6O2 — CID 2997961

IUPAC3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one
SMILESCc1cc(C)nc(-n2nc(C)c(C3(O)C(=O)Nc4ccc(F)cc43)c2N)n1
InChIInChI=1S/C18H17FN6O2/c1-8-6-9(2)22-17(21-8)25-15(20)14(10(3)24-25)18(27)12-7-11(19)4-5-13(12)23-16(18)26/h4-7,27H,20H2,1-3H3,(H,23,26)
InChIKeyGPMRWLZQHCWMJX-UHFFFAOYSA-N
MW368.37 g/mol
LogP1.50
Rot. Bonds2

About 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one

3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one (PubChem CID 2997961) has the molecular formula C18H17FN6O2 and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one
PubChem CID2997961
Molecular FormulaC18H17FN6O2
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Name3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one
SMILESCc1cc(C)nc(-n2nc(C)c(C3(O)C(=O)Nc4ccc(F)cc43)c2N)n1
InChIInChI=1S/C18H17FN6O2/c1-8-6-9(2)22-17(21-8)25-15(20)14(10(3)24-25)18(27)12-7-11(19)4-5-13(12)23-16(18)26/h4-7,27H,20H2,1-3H3,(H,23,26)
InChIKeyGPMRWLZQHCWMJX-UHFFFAOYSA-N
XLogP1.50
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one?
The IUPAC name of 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one (CID 2997961) is 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one is Cc1cc(C)nc(-n2nc(C)c(C3(O)C(=O)Nc4ccc(F)cc43)c2N)n1.
What is the InChIKey of 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one?
The InChIKey is GPMRWLZQHCWMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O2/c1-8-6-9(2)22-17(21-8)25-15(20)14(10(3)24-25)18(27)12-7-11(19)4-5-13(12)23-16(18)26/h4-7,27H,20H2,1-3H3,(H,23,26).
What are the key properties of 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one?
3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one has a molecular weight of 368.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-5-fluoro-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 2997961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).