5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine

C25H24Cl2N6OS — CID 91056431

IUPAC5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CCCc2cc(-c3c(Cl)cc(OC4CCCC4)cc3Cl)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C25H24Cl2N6OS/c26-19-11-17(34-16-5-1-2-6-16)12-20(27)23(19)21-10-15(4-3-7-18-13-31-25(28)35-18)32-24(33-21)22-14-29-8-9-30-22/h8-14,16H,1-7H2,(H2,28,31)
InChIKeyXCNOHWNFTKECKT-UHFFFAOYSA-N
MW527.48 g/mol
LogP6.44
Rot. Bonds8

About 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine

5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine (PubChem CID 91056431) has the molecular formula C25H24Cl2N6OS and a molecular weight of 527.48 g/mol. Its IUPAC name is 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine
PubChem CID91056431
Molecular FormulaC25H24Cl2N6OS
Molecular Weight527.48 g/mol
Exact Mass526.11
IUPAC Name5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CCCc2cc(-c3c(Cl)cc(OC4CCCC4)cc3Cl)nc(-c3cnccn3)n2)s1
InChIInChI=1S/C25H24Cl2N6OS/c26-19-11-17(34-16-5-1-2-6-16)12-20(27)23(19)21-10-15(4-3-7-18-13-31-25(28)35-18)32-24(33-21)22-14-29-8-9-30-22/h8-14,16H,1-7H2,(H2,28,31)
InChIKeyXCNOHWNFTKECKT-UHFFFAOYSA-N
XLogP6.44
TPSA99.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine (CID 91056431) is 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine is Nc1ncc(CCCc2cc(-c3c(Cl)cc(OC4CCCC4)cc3Cl)nc(-c3cnccn3)n2)s1.
What is the InChIKey of 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?
The InChIKey is XCNOHWNFTKECKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6OS/c26-19-11-17(34-16-5-1-2-6-16)12-20(27)23(19)21-10-15(4-3-7-18-13-31-25(28)35-18)32-24(33-21)22-14-29-8-9-30-22/h8-14,16H,1-7H2,(H2,28,31).
What are the key properties of 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?
5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine has a molecular weight of 527.48 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-(2,6-dichloro-4-cyclopentyloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 91056431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).