2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H22FN3O2S — CID 47993878

IUPAC2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCC(=O)N3CCCC3c3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H22FN3O2S/c1-12-13(2)28-21-19(12)20(27)23-17(24-21)9-10-18(26)25-11-3-4-16(25)14-5-7-15(22)8-6-14/h5-8,16H,3-4,9-11H2,1-2H3,(H,23,24,27)
InChIKeyBLYQLWRPVCVDNO-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.04
Rot. Bonds4

About 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 47993878) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID47993878
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCC(=O)N3CCCC3c3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H22FN3O2S/c1-12-13(2)28-21-19(12)20(27)23-17(24-21)9-10-18(26)25-11-3-4-16(25)14-5-7-15(22)8-6-14/h5-8,16H,3-4,9-11H2,1-2H3,(H,23,24,27)
InChIKeyBLYQLWRPVCVDNO-UHFFFAOYSA-N
XLogP4.04
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 119631641
5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 119400818
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137316825
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
5,6-dimethyl-2-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119577132
2-[[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55805198
2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247210
6-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46974999
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(3-methylcyclohexyl)propanamide
CID 47077290
2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 75418821
5,6-dimethyl-2-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 125136023
5-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 99788500

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 47993878) is 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCC(=O)N3CCCC3c3ccc(F)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BLYQLWRPVCVDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-12-13(2)28-21-19(12)20(27)23-17(24-21)9-10-18(26)25-11-3-4-16(25)14-5-7-15(22)8-6-14/h5-8,16H,3-4,9-11H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 399.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 47993878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).