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

C25H26N6OS — CID 118139711

IUPAC2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(Nc3ccccn3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H26N6OS/c1-16-13-17(19-10-12-27-24(30-19)31-21-7-5-6-11-26-21)8-9-18(16)14-28-22(32)20-15-29-23(33-20)25(2,3)4/h5-13,15H,14H2,1-4H3,(H,28,32)(H,26,27,30,31)
InChIKeyGHBMMBJCQIZSOE-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.27
Rot. Bonds6

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

2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139711) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118139711
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2ccnc(Nc3ccccn3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H26N6OS/c1-16-13-17(19-10-12-27-24(30-19)31-21-7-5-6-11-26-21)8-9-18(16)14-28-22(32)20-15-29-23(33-20)25(2,3)4/h5-13,15H,14H2,1-4H3,(H,28,32)(H,26,27,30,31)
InChIKeyGHBMMBJCQIZSOE-UHFFFAOYSA-N
XLogP5.27
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139711) is 2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3ccccn3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is GHBMMBJCQIZSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-16-13-17(19-10-12-27-24(30-19)31-21-7-5-6-11-26-21)8-9-18(16)14-28-22(32)20-15-29-23(33-20)25(2,3)4/h5-13,15H,14H2,1-4H3,(H,28,32)(H,26,27,30,31).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).