5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine

C25H30N8S2 — CID 59295362

IUPAC5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CNC(C)c4cccs4)cn3)s2)nc(NC2CCCCC2)n1
InChIInChI=1S/C25H30N8S2/c1-16-11-20(32-24(30-16)31-18-7-4-3-5-8-18)22-14-29-25(35-22)33-23-15-27-19(13-28-23)12-26-17(2)21-9-6-10-34-21/h6,9-11,13-15,17-18,26H,3-5,7-8,12H2,1-2H3,(H,28,29,33)(H,30,31,32)
InChIKeyWTDQNKZZVQTDPF-UHFFFAOYSA-N
MW506.71 g/mol
LogP6.10
Rot. Bonds9

About 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine

5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine (PubChem CID 59295362) has the molecular formula C25H30N8S2 and a molecular weight of 506.71 g/mol. Its IUPAC name is 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
PubChem CID59295362
Molecular FormulaC25H30N8S2
Molecular Weight506.71 g/mol
Exact Mass506.20
IUPAC Name5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CNC(C)c4cccs4)cn3)s2)nc(NC2CCCCC2)n1
InChIInChI=1S/C25H30N8S2/c1-16-11-20(32-24(30-16)31-18-7-4-3-5-8-18)22-14-29-25(35-22)33-23-15-27-19(13-28-23)12-26-17(2)21-9-6-10-34-21/h6,9-11,13-15,17-18,26H,3-5,7-8,12H2,1-2H3,(H,28,29,33)(H,30,31,32)
InChIKeyWTDQNKZZVQTDPF-UHFFFAOYSA-N
XLogP6.10
TPSA100.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine (CID 59295362) is 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine is Cc1cc(-c2cnc(Nc3cnc(CNC(C)c4cccs4)cn3)s2)nc(NC2CCCCC2)n1.
What is the InChIKey of 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The InChIKey is WTDQNKZZVQTDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8S2/c1-16-11-20(32-24(30-16)31-18-7-4-3-5-8-18)22-14-29-25(35-22)33-23-15-27-19(13-28-23)12-26-17(2)21-9-6-10-34-21/h6,9-11,13-15,17-18,26H,3-5,7-8,12H2,1-2H3,(H,28,29,33)(H,30,31,32).
What are the key properties of 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 506.71 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[(1-thiophen-2-ylethylamino)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59295362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).