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

C24H27N7OS — CID 134396216

IUPAC2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(Nc3ccn(C)n3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H27N7OS/c1-15-12-16(18-8-10-25-23(28-18)29-20-9-11-31(5)30-20)6-7-17(15)13-26-21(32)19-14-27-22(33-19)24(2,3)4/h6-12,14H,13H2,1-5H3,(H,26,32)(H,25,28,29,30)
InChIKeyILRURZBRPBCUGK-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.61
Rot. Bonds6

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

2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 134396216) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID134396216
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(Nc3ccn(C)n3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H27N7OS/c1-15-12-16(18-8-10-25-23(28-18)29-20-9-11-31(5)30-20)6-7-17(15)13-26-21(32)19-14-27-22(33-19)24(2,3)4/h6-12,14H,13H2,1-5H3,(H,26,32)(H,25,28,29,30)
InChIKeyILRURZBRPBCUGK-UHFFFAOYSA-N
XLogP4.61
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-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-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 134396216) is 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-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-methylpyrazol-3-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-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3ccn(C)n3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ILRURZBRPBCUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-15-12-16(18-8-10-25-23(28-18)29-20-9-11-31(5)30-20)6-7-17(15)13-26-21(32)19-14-27-22(33-19)24(2,3)4/h6-12,14H,13H2,1-5H3,(H,26,32)(H,25,28,29,30).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 461.60 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134396216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).