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

C25H27ClN6OS — CID 58688474

IUPAC5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C25H27ClN6OS/c1-4-9-29-25-30-15-23(34-25)21-13-20(31-24(32-21)22-14-27-10-11-28-22)18-8-7-17(12-19(18)26)33-16(5-2)6-3/h7-8,10-16H,4-6,9H2,1-3H3,(H,29,30)
InChIKeyQWETWPHULIMRMN-UHFFFAOYSA-N
MW495.05 g/mol
LogP6.77
Rot. Bonds10

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

5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 58688474) has the molecular formula C25H27ClN6OS and a molecular weight of 495.05 g/mol. Its IUPAC name is 5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
PubChem CID58688474
Molecular FormulaC25H27ClN6OS
Molecular Weight495.05 g/mol
Exact Mass494.17
IUPAC Name5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C25H27ClN6OS/c1-4-9-29-25-30-15-23(34-25)21-13-20(31-24(32-21)22-14-27-10-11-28-22)18-8-7-17(12-19(18)26)33-16(5-2)6-3/h7-8,10-16H,4-6,9H2,1-3H3,(H,29,30)
InChIKeyQWETWPHULIMRMN-UHFFFAOYSA-N
XLogP6.77
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine (CID 58688474) is 5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3Cl)nc(-c3cnccn3)n2)s1.
What is the InChIKey of 5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is QWETWPHULIMRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6OS/c1-4-9-29-25-30-15-23(34-25)21-13-20(31-24(32-21)22-14-27-10-11-28-22)18-8-7-17(12-19(18)26)33-16(5-2)6-3/h7-8,10-16H,4-6,9H2,1-3H3,(H,29,30).
What are the key properties of 5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
5-[6-(2-chloro-4-pentan-3-yloxyphenyl)-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, 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-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 58688474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).