1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one

C22H27N5O2S — CID 147279962

IUPAC1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one
SMILESCOCCN(C)c1ncnc2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc12
InChIInChI=1S/C22H27N5O2S/c1-26(13-14-29-2)21-19-20(23-15-24-21)25-22(30-19)27-12-6-9-17(27)18(28)11-10-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3/t17-/m1/s1
InChIKeyCSCMABYHUVJVIT-QGZVFWFLSA-N
MW425.56 g/mol
LogP3.34
Rot. Bonds9

About 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one

1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one (PubChem CID 147279962) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one
PubChem CID147279962
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one
SMILESCOCCN(C)c1ncnc2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc12
InChIInChI=1S/C22H27N5O2S/c1-26(13-14-29-2)21-19-20(23-15-24-21)25-22(30-19)27-12-6-9-17(27)18(28)11-10-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3/t17-/m1/s1
InChIKeyCSCMABYHUVJVIT-QGZVFWFLSA-N
XLogP3.34
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-phenyl-1-[(2R)-1-(7-propyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)pyrrolidin-2-yl]propan-1-one
CID 159476809
(2R)-N-benzyl-1-[7-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 129076249
1-[(2R)-1-[7-(2,2-dimethylmorpholin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one
CID 147828669
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
(2R)-N-benzyl-1-[7-(trifluoromethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 139355702
N-benzyl-1-(7-ethoxy-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 135319476
5-[2-(dimethylamino)ethyl]-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-6-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 160527109
(2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 139355493
N-benzyl-1-(7-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 135319603
7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
CID 159549311
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 148769601
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 160792966

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one (CID 147279962) is 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one is COCCN(C)c1ncnc2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc12.
What is the InChIKey of 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one?
The InChIKey is CSCMABYHUVJVIT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-26(13-14-29-2)21-19-20(23-15-24-21)25-22(30-19)27-12-6-9-17(27)18(28)11-10-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one?
1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one has a molecular weight of 425.56 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 147279962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).