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

C24H30N4O2S — CID 159506046

IUPAC1-[(2R)-1-[7-ethyl-5-(propan-2-yloxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one
SMILESCCc1nc(COC(C)C)nc2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc12
InChIInChI=1S/C24H30N4O2S/c1-4-18-22-23(26-21(25-18)15-30-16(2)3)27-24(31-22)28-14-8-11-19(28)20(29)13-12-17-9-6-5-7-10-17/h5-7,9-10,16,19H,4,8,11-15H2,1-3H3/t19-/m1/s1
InChIKeyLZZOBZJPSVKDOE-LJQANCHMSA-N
MW438.60 g/mol
LogP4.74
Rot. Bonds9

About 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

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 (PubChem CID 159506046) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2R)-1-[7-ethyl-5-(propan-2-yloxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one
PubChem CID159506046
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[(2R)-1-[7-ethyl-5-(propan-2-yloxymethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidin-2-yl]-3-phenylpropan-1-one
SMILESCCc1nc(COC(C)C)nc2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc12
InChIInChI=1S/C24H30N4O2S/c1-4-18-22-23(26-21(25-18)15-30-16(2)3)27-24(31-22)28-14-8-11-19(28)20(29)13-12-17-9-6-5-7-10-17/h5-7,9-10,16,19H,4,8,11-15H2,1-3H3/t19-/m1/s1
InChIKeyLZZOBZJPSVKDOE-LJQANCHMSA-N
XLogP4.74
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 139355493
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
N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 135319755
2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 148769601
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
7-methyl-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyridin-5-one
CID 159549311
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
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-pyrrolidin-1-yl-5-(trifluoromethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 158775915
(2R)-N-benzyl-1-[7-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 129076249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(COC(C)C)nc2nc(N3CCC[C@@H]3C(=O)CCc3ccccc3)sc12.
What is the InChIKey of 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?
The InChIKey is LZZOBZJPSVKDOE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-4-18-22-23(26-21(25-18)15-30-16(2)3)27-24(31-22)28-14-8-11-19(28)20(29)13-12-17-9-6-5-7-10-17/h5-7,9-10,16,19H,4,8,11-15H2,1-3H3/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 438.60 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159506046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).