(2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C22H27N5O2S — CID 139355493

IUPAC(2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1nc(CCOC)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C22H27N5O2S/c1-3-16-19-20(25-18(24-16)11-13-29-2)26-22(30-19)27-12-7-10-17(27)21(28)23-14-15-8-5-4-6-9-15/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,23,28)/t17-/m1/s1
InChIKeyYIZRQCPEBZIXPG-QGZVFWFLSA-N
MW425.56 g/mol
LogP3.12
Rot. Bonds8

About (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 139355493) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID139355493
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name(2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1nc(CCOC)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C22H27N5O2S/c1-3-16-19-20(25-18(24-16)11-13-29-2)26-22(30-19)27-12-7-10-17(27)21(28)23-14-15-8-5-4-6-9-15/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,23,28)/t17-/m1/s1
InChIKeyYIZRQCPEBZIXPG-QGZVFWFLSA-N
XLogP3.12
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 139355493) is (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is CCc1nc(CCOC)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12.
What is the InChIKey of (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YIZRQCPEBZIXPG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-3-16-19-20(25-18(24-16)11-13-29-2)26-22(30-19)27-12-7-10-17(27)21(28)23-14-15-8-5-4-6-9-15/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,23,28)/t17-/m1/s1.
What are the key properties of (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-1-[7-ethyl-5-(2-methoxyethyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139355493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).