N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide

C28H32N6O2S — CID 58688317

IUPACN-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)C(C)C)s3)nc(-c3cnccn3)n2)c(C)c1
InChIInChI=1S/C28H32N6O2S/c1-7-19(8-2)36-20-11-17(5)25(18(6)12-20)22-13-21(32-26(33-22)23-14-29-9-10-30-23)24-15-31-28(37-24)34-27(35)16(3)4/h9-16,19H,7-8H2,1-6H3,(H,31,34,35)
InChIKeyWTRAMLNUHRBZEC-UHFFFAOYSA-N
MW516.67 g/mol
LogP6.50
Rot. Bonds9

About N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide

N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 58688317) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID58688317
Molecular FormulaC28H32N6O2S
Molecular Weight516.67 g/mol
Exact Mass516.23
IUPAC NameN-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)C(C)C)s3)nc(-c3cnccn3)n2)c(C)c1
InChIInChI=1S/C28H32N6O2S/c1-7-19(8-2)36-20-11-17(5)25(18(6)12-20)22-13-21(32-26(33-22)23-14-29-9-10-30-23)24-15-31-28(37-24)34-27(35)16(3)4/h9-16,19H,7-8H2,1-6H3,(H,31,34,35)
InChIKeyWTRAMLNUHRBZEC-UHFFFAOYSA-N
XLogP6.50
TPSA102.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

LIMK1 inhibitor BMS-4
CID 46192505
N-[5-[6-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]acetamide
CID 58688563
1-[5-[6-(2,6-Dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea
CID 58688690
N-(5-{3-[(1-Benzyl-1h-1,2,3-Triazol-4-Yl)methoxy]benzyl}-1,3-Thiazol-2-Yl)-2-[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetamide
CID 112499922
2-(4-methoxyphenyl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 44454941
methyl N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58688296
5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
CID 58688313
methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58688342
5-[6-(2,6-dichloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
CID 58688409
5-[6-(2-chloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
CID 58688436
5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
CID 58688474
5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
CID 58688484

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide (CID 58688317) is N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide is CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)C(C)C)s3)nc(-c3cnccn3)n2)c(C)c1.
What is the InChIKey of N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is WTRAMLNUHRBZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-7-19(8-2)36-20-11-17(5)25(18(6)12-20)22-13-21(32-26(33-22)23-14-29-9-10-30-23)24-15-31-28(37-24)34-27(35)16(3)4/h9-16,19H,7-8H2,1-6H3,(H,31,34,35).
What are the key properties of N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide?
N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 516.67 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(2,6-dimethyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 58688317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).