2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one

C24H24FN5O2 — CID 175365753

IUPAC2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one
SMILESCOc1cccc(F)c1-c1cccc2c1CN(c1cc(C)nc(N3CCC(N)C3)n1)C2=O
InChIInChI=1S/C24H24FN5O2/c1-14-11-21(28-24(27-14)29-10-9-15(26)12-29)30-13-18-16(5-3-6-17(18)23(30)31)22-19(25)7-4-8-20(22)32-2/h3-8,11,15H,9-10,12-13,26H2,1-2H3
InChIKeyBLPBEPUBAUDGLA-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.30
Rot. Bonds4

About 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one

2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one (PubChem CID 175365753) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one
PubChem CID175365753
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one
SMILESCOc1cccc(F)c1-c1cccc2c1CN(c1cc(C)nc(N3CCC(N)C3)n1)C2=O
InChIInChI=1S/C24H24FN5O2/c1-14-11-21(28-24(27-14)29-10-9-15(26)12-29)30-13-18-16(5-3-6-17(18)23(30)31)22-19(25)7-4-8-20(22)32-2/h3-8,11,15H,9-10,12-13,26H2,1-2H3
InChIKeyBLPBEPUBAUDGLA-UHFFFAOYSA-N
XLogP3.30
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-3H-isoindol-1-one?
The IUPAC name of 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one (CID 175365753) is 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one is COc1cccc(F)c1-c1cccc2c1CN(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)-3H-isoindol-1-one?
The InChIKey is BLPBEPUBAUDGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-14-11-21(28-24(27-14)29-10-9-15(26)12-29)30-13-18-16(5-3-6-17(18)23(30)31)22-19(25)7-4-8-20(22)32-2/h3-8,11,15H,9-10,12-13,26H2,1-2H3.
What are the key properties of 2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one?
2-[2-(3-aminopyrrolidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-fluoro-6-methoxyphenyl)-3H-isoindol-1-one has a molecular weight of 433.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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)-3H-isoindol-1-one is sourced from PubChem (CID 175365753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).