6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C22H23FN4O2S — CID 161454457

IUPAC6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCc1nc2sc(N3CCC[C@@H]3C(=O)CCc3cccc(F)c3)nc2c(=O)n1C1CC1
InChIInChI=1S/C22H23FN4O2S/c1-13-24-20-19(21(29)27(13)16-8-9-16)25-22(30-20)26-11-3-6-17(26)18(28)10-7-14-4-2-5-15(23)12-14/h2,4-5,12,16-17H,3,6-11H2,1H3/t17-/m1/s1
InChIKeyWAYUKCIEXNWMIH-QGZVFWFLSA-N
MW426.52 g/mol
LogP3.81
Rot. Bonds6

About 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one

6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 161454457) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID161454457
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCc1nc2sc(N3CCC[C@@H]3C(=O)CCc3cccc(F)c3)nc2c(=O)n1C1CC1
InChIInChI=1S/C22H23FN4O2S/c1-13-24-20-19(21(29)27(13)16-8-9-16)25-22(30-20)26-11-3-6-17(26)18(28)10-7-14-4-2-5-15(23)12-14/h2,4-5,12,16-17H,3,6-11H2,1H3/t17-/m1/s1
InChIKeyWAYUKCIEXNWMIH-QGZVFWFLSA-N
XLogP3.81
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 160792966
5-(5-methylthiophen-2-yl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 157443972
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 153259312
7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
CID 159549311
7-methyl-2-[(2R)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 147987489
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 148769601
N-benzyl-1-[(13S)-11,13-dimethyl-2-oxo-6-thia-1,4,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-5-yl]pyrrolidine-2-carboxamide
CID 140759716
3-(3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171948236
3-phenyl-1-[(2R)-1-(7-propyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)pyrrolidin-2-yl]propan-1-one
CID 159476809
2-[(2R)-2-[(3R)-3-cyclopropyl-3-phenylpropanoyl]pyrrolidin-1-yl]-5-(difluoromethyl)-6-ethyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 159637974
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
1-[(2R)-1-[7-ethyl-5-(propan-2-yloxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one
CID 159506046

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 161454457) is 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one is Cc1nc2sc(N3CCC[C@@H]3C(=O)CCc3cccc(F)c3)nc2c(=O)n1C1CC1.
What is the InChIKey of 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is WAYUKCIEXNWMIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-13-24-20-19(21(29)27(13)16-8-9-16)25-22(30-20)26-11-3-6-17(26)18(28)10-7-14-4-2-5-15(23)12-14/h2,4-5,12,16-17H,3,6-11H2,1H3/t17-/m1/s1.
What are the key properties of 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 426.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[(2R)-2-[3-(3-fluorophenyl)propanoyl]pyrrolidin-1-yl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 161454457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).