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

C25H33N5O3S2 — CID 159477959

IUPAC2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1
InChIInChI=1S/C25H33N5O3S2/c1-5-21-23(17(3)34-25-27-16(2)14-22(26)28-25)29-24(35-21)18-6-7-19(31-4)20(15-18)33-13-10-30-8-11-32-12-9-30/h6-7,14-15,17H,5,8-13H2,1-4H3,(H2,26,27,28)
InChIKeyPNPFAQOSQKDBQC-UHFFFAOYSA-N
MW515.71 g/mol
LogP4.63
Rot. Bonds10

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

2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 159477959) has the molecular formula C25H33N5O3S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is 2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID159477959
Molecular FormulaC25H33N5O3S2
Molecular Weight515.71 g/mol
Exact Mass515.20
IUPAC Name2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1
InChIInChI=1S/C25H33N5O3S2/c1-5-21-23(17(3)34-25-27-16(2)14-22(26)28-25)29-24(35-21)18-6-7-19(31-4)20(15-18)33-13-10-30-8-11-32-12-9-30/h6-7,14-15,17H,5,8-13H2,1-4H3,(H2,26,27,28)
InChIKeyPNPFAQOSQKDBQC-UHFFFAOYSA-N
XLogP4.63
TPSA95.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-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-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine (CID 159477959) is 2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-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-morpholin-4-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-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine is CCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1C(C)Sc1nc(C)cc(N)n1.
What is the InChIKey of 2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is PNPFAQOSQKDBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S2/c1-5-21-23(17(3)34-25-27-16(2)14-22(26)28-25)29-24(35-21)18-6-7-19(31-4)20(15-18)33-13-10-30-8-11-32-12-9-30/h6-7,14-15,17H,5,8-13H2,1-4H3,(H2,26,27,28).
What are the key properties of 2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 515.71 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-ethyl-2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 159477959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).