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

C24H27N7OS — CID 135319545

IUPAC(2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1nc(-n2nc(C)cc2C)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C24H27N7OS/c1-4-18-20-21(27-23(26-18)31-16(3)13-15(2)29-31)28-24(33-20)30-12-8-11-19(30)22(32)25-14-17-9-6-5-7-10-17/h5-7,9-10,13,19H,4,8,11-12,14H2,1-3H3,(H,25,32)/t19-/m1/s1
InChIKeyMSYUKVYKZDWJCH-LJQANCHMSA-N
MW461.60 g/mol
LogP3.74
Rot. Bonds6

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

(2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 135319545) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is (2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID135319545
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name(2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1nc(-n2nc(C)cc2C)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C24H27N7OS/c1-4-18-20-21(27-23(26-18)31-16(3)13-15(2)29-31)28-24(33-20)30-12-8-11-19(30)22(32)25-14-17-9-6-5-7-10-17/h5-7,9-10,13,19H,4,8,11-12,14H2,1-3H3,(H,25,32)/t19-/m1/s1
InChIKeyMSYUKVYKZDWJCH-LJQANCHMSA-N
XLogP3.74
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 135319545) is (2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is CCc1nc(-n2nc(C)cc2C)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccccc3)sc12.
What is the InChIKey of (2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MSYUKVYKZDWJCH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-4-18-20-21(27-23(26-18)31-16(3)13-15(2)29-31)28-24(33-20)30-12-8-11-19(30)22(32)25-14-17-9-6-5-7-10-17/h5-7,9-10,13,19H,4,8,11-12,14H2,1-3H3,(H,25,32)/t19-/m1/s1.
What are the key properties of (2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 461.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-1-[5-(3,5-dimethylpyrazol-1-yl)-7-ethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135319545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).