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

C25H27ClN6OS — CID 58688484

IUPAC5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(-c2cc(-c3cnc(NCCC)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIInChI=1S/C25H27ClN6OS/c1-3-5-6-12-33-17-7-8-18(19(26)13-17)20-14-21(23-16-30-25(34-23)29-9-4-2)32-24(31-20)22-15-27-10-11-28-22/h7-8,10-11,13-16H,3-6,9,12H2,1-2H3,(H,29,30)
InChIKeyXLVDNAJPINHYSI-UHFFFAOYSA-N
MW495.05 g/mol
LogP6.77
Rot. Bonds11

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

5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 58688484) has the molecular formula C25H27ClN6OS and a molecular weight of 495.05 g/mol. Its IUPAC name is 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
PubChem CID58688484
Molecular FormulaC25H27ClN6OS
Molecular Weight495.05 g/mol
Exact Mass494.17
IUPAC Name5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(-c2cc(-c3cnc(NCCC)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIInChI=1S/C25H27ClN6OS/c1-3-5-6-12-33-17-7-8-18(19(26)13-17)20-14-21(23-16-30-25(34-23)29-9-4-2)32-24(31-20)22-15-27-10-11-28-22/h7-8,10-11,13-16H,3-6,9,12H2,1-2H3,(H,29,30)
InChIKeyXLVDNAJPINHYSI-UHFFFAOYSA-N
XLogP6.77
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine with MolForge

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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
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
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
methyl N-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58688342
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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine (CID 58688484) is 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine is CCCCCOc1ccc(-c2cc(-c3cnc(NCCC)s3)nc(-c3cnccn3)n2)c(Cl)c1.
What is the InChIKey of 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is XLVDNAJPINHYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6OS/c1-3-5-6-12-33-17-7-8-18(19(26)13-17)20-14-21(23-16-30-25(34-23)29-9-4-2)32-24(31-20)22-15-27-10-11-28-22/h7-8,10-11,13-16H,3-6,9,12H2,1-2H3,(H,29,30).
What are the key properties of 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 495.05 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-chloro-4-pentoxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 58688484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).