2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

C26H36N6O2S2 — CID 122491350

IUPAC2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C26H36N6O2S2/c1-4-8-21-24(17(2)35-26-29-22(27)16-23(28)30-26)31-25(36-21)18-9-10-19(33-3)20(15-18)34-14-13-32-11-6-5-7-12-32/h9-10,15-17H,4-8,11-14H2,1-3H3,(H4,27,28,29,30)
InChIKeyUOZIXLDEPQAMOX-UHFFFAOYSA-N
MW528.75 g/mol
LogP5.44
Rot. Bonds11

About 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 122491350) has the molecular formula C26H36N6O2S2 and a molecular weight of 528.75 g/mol. Its IUPAC name is 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
PubChem CID122491350
Molecular FormulaC26H36N6O2S2
Molecular Weight528.75 g/mol
Exact Mass528.23
IUPAC Name2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C26H36N6O2S2/c1-4-8-21-24(17(2)35-26-29-22(27)16-23(28)30-26)31-25(36-21)18-9-10-19(33-3)20(15-18)34-14-13-32-11-6-5-7-12-32/h9-10,15-17H,4-8,11-14H2,1-3H3,(H4,27,28,29,30)
InChIKeyUOZIXLDEPQAMOX-UHFFFAOYSA-N
XLogP5.44
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.75
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (CID 122491350) is 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is CCCc1sc(-c2ccc(OC)c(OCCN3CCCCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is UOZIXLDEPQAMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2S2/c1-4-8-21-24(17(2)35-26-29-22(27)16-23(28)30-26)31-25(36-21)18-9-10-19(33-3)20(15-18)34-14-13-32-11-6-5-7-12-32/h9-10,15-17H,4-8,11-14H2,1-3H3,(H4,27,28,29,30).
What are the key properties of 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 528.75 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 122491350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).