2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile

C25H23FN6O2 — CID 175365739

IUPAC2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile
SMILESCOc1cccc(F)c1-c1c(C#N)ccc2c1CN(c1cc(C)nc(N3CCC(N)C3)n1)C2=O
InChIInChI=1S/C25H23FN6O2/c1-14-10-21(30-25(29-14)31-9-8-16(28)12-31)32-13-18-17(24(32)33)7-6-15(11-27)22(18)23-19(26)4-3-5-20(23)34-2/h3-7,10,16H,8-9,12-13,28H2,1-2H3
InChIKeyFFLDMHNCZVCDAZ-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.17
Rot. Bonds4

About 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile

2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile (PubChem CID 175365739) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile
PubChem CID175365739
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile
SMILESCOc1cccc(F)c1-c1c(C#N)ccc2c1CN(c1cc(C)nc(N3CCC(N)C3)n1)C2=O
InChIInChI=1S/C25H23FN6O2/c1-14-10-21(30-25(29-14)31-9-8-16(28)12-31)32-13-18-17(24(32)33)7-6-15(11-27)22(18)23-19(26)4-3-5-20(23)34-2/h3-7,10,16H,8-9,12-13,28H2,1-2H3
InChIKeyFFLDMHNCZVCDAZ-UHFFFAOYSA-N
XLogP3.17
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile?
The IUPAC name of 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile (CID 175365739) is 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile.
What is the SMILES notation for 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile?
The canonical SMILES for 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile is COc1cccc(F)c1-c1c(C#N)ccc2c1CN(c1cc(C)nc(N3CCC(N)C3)n1)C2=O.
What is the InChIKey of 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile?
The InChIKey is FFLDMHNCZVCDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-14-10-21(30-25(29-14)31-9-8-16(28)12-31)32-13-18-17(24(32)33)7-6-15(11-27)22(18)23-19(26)4-3-5-20(23)34-2/h3-7,10,16H,8-9,12-13,28H2,1-2H3.
What are the key properties of 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile?
2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile has a molecular weight of 458.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-1-oxo-3H-isoindole-5-carbonitrile is sourced from PubChem (CID 175365739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).