2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine

C26H35N5O2S2 — CID 158274342

IUPAC2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1
InChIInChI=1S/C26H35N5O2S2/c1-5-22-24(18(3)34-26-28-17(2)15-23(27)29-26)30-25(35-22)19-9-10-20(32-4)21(16-19)33-14-13-31-11-7-6-8-12-31/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29)
InChIKeySXEGZFNSPXMLLH-UHFFFAOYSA-N
MW513.73 g/mol
LogP5.78
Rot. Bonds10

About 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine

2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 158274342) has the molecular formula C26H35N5O2S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID158274342
Molecular FormulaC26H35N5O2S2
Molecular Weight513.73 g/mol
Exact Mass513.22
IUPAC Name2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1
InChIInChI=1S/C26H35N5O2S2/c1-5-22-24(18(3)34-26-28-17(2)15-23(27)29-26)30-25(35-22)19-9-10-20(32-4)21(16-19)33-14-13-31-11-7-6-8-12-31/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29)
InChIKeySXEGZFNSPXMLLH-UHFFFAOYSA-N
XLogP5.78
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine (CID 158274342) is 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine is CCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1.
What is the InChIKey of 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is SXEGZFNSPXMLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2S2/c1-5-22-24(18(3)34-26-28-17(2)15-23(27)29-26)30-25(35-22)19-9-10-20(32-4)21(16-19)33-14-13-31-11-7-6-8-12-31/h9-10,15-16,18H,5-8,11-14H2,1-4H3,(H2,27,28,29).
What are the key properties of 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 513.73 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-ethyl-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 158274342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).