2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

C23H26N8OS — CID 118139497

IUPAC2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cn(C)nn3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C23H26N8OS/c1-14-10-15(17-8-9-24-22(27-17)28-19-13-31(5)30-29-19)6-7-16(14)11-25-20(32)18-12-26-21(33-18)23(2,3)4/h6-10,12-13H,11H2,1-5H3,(H,25,32)(H,24,27,28)
InChIKeyMPNRAWQJWKZFQV-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.01
Rot. Bonds6

About 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139497) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118139497
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cn(C)nn3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C23H26N8OS/c1-14-10-15(17-8-9-24-22(27-17)28-19-13-31(5)30-29-19)6-7-16(14)11-25-20(32)18-12-26-21(33-18)23(2,3)4/h6-10,12-13H,11H2,1-5H3,(H,25,32)(H,24,27,28)
InChIKeyMPNRAWQJWKZFQV-UHFFFAOYSA-N
XLogP4.01
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-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-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139497) is 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3cn(C)nn3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is MPNRAWQJWKZFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8OS/c1-14-10-15(17-8-9-24-22(27-17)28-19-13-31(5)30-29-19)6-7-16(14)11-25-20(32)18-12-26-21(33-18)23(2,3)4/h6-10,12-13H,11H2,1-5H3,(H,25,32)(H,24,27,28).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).