5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine

C28H31ClN6OS — CID 58688313

IUPAC5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(-c2cc(-c3cc(OCCC4CCCCC4)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C28H31ClN6OS/c1-2-11-32-28-33-18-26(37-28)24-16-23(34-27(35-24)25-17-30-12-13-31-25)21-15-20(8-9-22(21)29)36-14-10-19-6-4-3-5-7-19/h8-9,12-13,15-19H,2-7,10-11,14H2,1H3,(H,32,33)
InChIKeyBVUPEIDHNYSDAC-UHFFFAOYSA-N
MW535.12 g/mol
LogP7.55
Rot. Bonds10

About 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine

5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 58688313) has the molecular formula C28H31ClN6OS and a molecular weight of 535.12 g/mol. Its IUPAC name is 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
PubChem CID58688313
Molecular FormulaC28H31ClN6OS
Molecular Weight535.12 g/mol
Exact Mass534.20
IUPAC Name5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(-c2cc(-c3cc(OCCC4CCCCC4)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C28H31ClN6OS/c1-2-11-32-28-33-18-26(37-28)24-16-23(34-27(35-24)25-17-30-12-13-31-25)21-15-20(8-9-22(21)29)36-14-10-19-6-4-3-5-7-19/h8-9,12-13,15-19H,2-7,10-11,14H2,1H3,(H,32,33)
InChIKeyBVUPEIDHNYSDAC-UHFFFAOYSA-N
XLogP7.55
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.12
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
1-[5-[6-(2,6-Dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]-3-methylurea
CID 58688380
5-[6-(2-chloro-4-ethoxyphenyl)-2-(2-fluorophenyl)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 58688403
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-(2,6-dichloro-4-methoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
CID 58688444
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
5-[6-(2,6-dichloro-4-propoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
CID 58688561

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine (CID 58688313) is 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(-c2cc(-c3cc(OCCC4CCCCC4)ccc3Cl)nc(-c3cnccn3)n2)s1.
What is the InChIKey of 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is BVUPEIDHNYSDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6OS/c1-2-11-32-28-33-18-26(37-28)24-16-23(34-27(35-24)25-17-30-12-13-31-25)21-15-20(8-9-22(21)29)36-14-10-19-6-4-3-5-7-19/h8-9,12-13,15-19H,2-7,10-11,14H2,1H3,(H,32,33).
What are the key properties of 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 535.12 g/mol, XLogP of 7.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-chloro-5-(2-cyclohexylethoxy)phenyl]-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 58688313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).