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

C25H31N9S2 — CID 59295356

IUPAC5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CNC(C)c4nc(C)cs4)cn3)s2)nc(NC2CCCCC2)n1
InChIInChI=1S/C25H31N9S2/c1-15-9-20(33-24(31-15)32-18-7-5-4-6-8-18)21-12-29-25(36-21)34-22-13-27-19(11-28-22)10-26-17(3)23-30-16(2)14-35-23/h9,11-14,17-18,26H,4-8,10H2,1-3H3,(H,28,29,34)(H,31,32,33)
InChIKeyHWXOUCSFANDPEW-UHFFFAOYSA-N
MW521.72 g/mol
LogP5.80
Rot. Bonds9

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

5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine (PubChem CID 59295356) has the molecular formula C25H31N9S2 and a molecular weight of 521.72 g/mol. Its IUPAC name is 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
PubChem CID59295356
Molecular FormulaC25H31N9S2
Molecular Weight521.72 g/mol
Exact Mass521.21
IUPAC Name5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CNC(C)c4nc(C)cs4)cn3)s2)nc(NC2CCCCC2)n1
InChIInChI=1S/C25H31N9S2/c1-15-9-20(33-24(31-15)32-18-7-5-4-6-8-18)21-12-29-25(36-21)34-22-13-27-19(11-28-22)10-26-17(3)23-30-16(2)14-35-23/h9,11-14,17-18,26H,4-8,10H2,1-3H3,(H,28,29,34)(H,31,32,33)
InChIKeyHWXOUCSFANDPEW-UHFFFAOYSA-N
XLogP5.80
TPSA113.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine (CID 59295356) is 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]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-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine is Cc1cc(-c2cnc(Nc3cnc(CNC(C)c4nc(C)cs4)cn3)s2)nc(NC2CCCCC2)n1.
What is the InChIKey of 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The InChIKey is HWXOUCSFANDPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9S2/c1-15-9-20(33-24(31-15)32-18-7-5-4-6-8-18)21-12-29-25(36-21)34-22-13-27-19(11-28-22)10-26-17(3)23-30-16(2)14-35-23/h9,11-14,17-18,26H,4-8,10H2,1-3H3,(H,28,29,34)(H,31,32,33).
What are the key properties of 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 521.72 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-N-[5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59295356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).