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

C26H30N6OS — CID 58688642

IUPAC5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3C)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C26H30N6OS/c1-5-10-29-26-30-16-24(34-26)22-14-21(31-25(32-22)23-15-27-11-12-28-23)20-9-8-19(13-17(20)4)33-18(6-2)7-3/h8-9,11-16,18H,5-7,10H2,1-4H3,(H,29,30)
InChIKeyBQIFRQYAMVYLOP-UHFFFAOYSA-N
MW474.63 g/mol
LogP6.42
Rot. Bonds10

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

5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 58688642) has the molecular formula C26H30N6OS and a molecular weight of 474.63 g/mol. Its IUPAC name is 5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
PubChem CID58688642
Molecular FormulaC26H30N6OS
Molecular Weight474.63 g/mol
Exact Mass474.22
IUPAC Name5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3C)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C26H30N6OS/c1-5-10-29-26-30-16-24(34-26)22-14-21(31-25(32-22)23-15-27-11-12-28-23)20-9-8-19(13-17(20)4)33-18(6-2)7-3/h8-9,11-16,18H,5-7,10H2,1-4H3,(H,29,30)
InChIKeyBQIFRQYAMVYLOP-UHFFFAOYSA-N
XLogP6.42
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine (CID 58688642) is 5-[6-(2-methyl-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-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3C)nc(-c3cnccn3)n2)s1.
What is the InChIKey of 5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is BQIFRQYAMVYLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6OS/c1-5-10-29-26-30-16-24(34-26)22-14-21(31-25(32-22)23-15-27-11-12-28-23)20-9-8-19(13-17(20)4)33-18(6-2)7-3/h8-9,11-16,18H,5-7,10H2,1-4H3,(H,29,30).
What are the key properties of 5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine?
5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 474.63 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 58688642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).