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

C23H26N8OS — CID 162652385

IUPAC5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C23H26N8OS/c1-14-10-15(18-8-9-24-22(28-18)27-17-12-26-31(5)13-17)6-7-16(14)11-25-19(32)20-29-30-21(33-20)23(2,3)4/h6-10,12-13H,11H2,1-5H3,(H,25,32)(H,24,27,28)
InChIKeyCQNINIIWBBPWIR-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.01
Rot. Bonds6

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

5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 162652385) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID162652385
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C23H26N8OS/c1-14-10-15(18-8-9-24-22(28-18)27-17-12-26-31(5)13-17)6-7-16(14)11-25-19(32)20-29-30-21(33-20)23(2,3)4/h6-10,12-13H,11H2,1-5H3,(H,25,32)(H,24,27,28)
InChIKeyCQNINIIWBBPWIR-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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 162652385) is 5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1nnc(C(C)(C)C)s1.
What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CQNINIIWBBPWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8OS/c1-14-10-15(18-8-9-24-22(28-18)27-17-12-26-31(5)13-17)6-7-16(14)11-25-19(32)20-29-30-21(33-20)23(2,3)4/h6-10,12-13H,11H2,1-5H3,(H,25,32)(H,24,27,28).
What are the key properties of 5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-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 5-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 162652385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).