3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one

C22H28FN5O2 — CID 163357957

IUPAC3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCOc1ccc(-c2ncnc(N3CCN(C4CCN(C(C)C)C4=O)CC3)c2F)cc1
InChIInChI=1S/C22H28FN5O2/c1-15(2)28-9-8-18(22(28)29)26-10-12-27(13-11-26)21-19(23)20(24-14-25-21)16-4-6-17(30-3)7-5-16/h4-7,14-15,18H,8-13H2,1-3H3
InChIKeyWVQIGWQFXNOBIG-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.42
Rot. Bonds5

About 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one

3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 163357957) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID163357957
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCOc1ccc(-c2ncnc(N3CCN(C4CCN(C(C)C)C4=O)CC3)c2F)cc1
InChIInChI=1S/C22H28FN5O2/c1-15(2)28-9-8-18(22(28)29)26-10-12-27(13-11-26)21-19(23)20(24-14-25-21)16-4-6-17(30-3)7-5-16/h4-7,14-15,18H,8-13H2,1-3H3
InChIKeyWVQIGWQFXNOBIG-UHFFFAOYSA-N
XLogP2.42
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one with MolForge

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Related Compounds

4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide
CID 138988382
1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine
CID 139029172
3-[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 126891297
3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 126891000
3-[4-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 155980257
3-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 175648752
3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
CID 1468978
(3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 97220174
N-[1-[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]azetidin-3-yl]-N-methylpyrrolidine-1-sulfonamide
CID 139027880
3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 171700803
3-(3-amino-1,2,4-triazol-1-yl)-1-propan-2-ylpyrrolidin-2-one
CID 165482460
1-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217179

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one (CID 163357957) is 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one is COc1ccc(-c2ncnc(N3CCN(C4CCN(C(C)C)C4=O)CC3)c2F)cc1.
What is the InChIKey of 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is WVQIGWQFXNOBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-15(2)28-9-8-18(22(28)29)26-10-12-27(13-11-26)21-19(23)20(24-14-25-21)16-4-6-17(30-3)7-5-16/h4-7,14-15,18H,8-13H2,1-3H3.
What are the key properties of 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 413.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 163357957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).