2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide

C20H22N6OS — CID 58974768

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(N4CCCC4)s3)n2)c1
InChIInChI=1S/C20H22N6OS/c1-12-9-13(2)11-14(10-12)23-20-22-6-5-15(24-20)18-25-16(17(21)27)19(28-18)26-7-3-4-8-26/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyLPGWDBJWHWILJI-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.66
Rot. Bonds5

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide (PubChem CID 58974768) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
PubChem CID58974768
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(N4CCCC4)s3)n2)c1
InChIInChI=1S/C20H22N6OS/c1-12-9-13(2)11-14(10-12)23-20-22-6-5-15(24-20)18-25-16(17(21)27)19(28-18)26-7-3-4-8-26/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,21,27)(H,22,23,24)
InChIKeyLPGWDBJWHWILJI-UHFFFAOYSA-N
XLogP3.66
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide (CID 58974768) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(N4CCCC4)s3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide?
The InChIKey is LPGWDBJWHWILJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-12-9-13(2)11-14(10-12)23-20-22-6-5-15(24-20)18-25-16(17(21)27)19(28-18)26-7-3-4-8-26/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,21,27)(H,22,23,24).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58974768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).