4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine

C28H33N9OS — CID 70687218

IUPAC4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine
SMILESc1ccc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C28H33N9OS/c1-2-5-23(6-3-1)26-32-33-28(37(26)14-4-13-34-19-21-38-22-20-34)39-25-9-12-30-27(31-25)36-17-15-35(16-18-36)24-7-10-29-11-8-24/h1-3,5-12H,4,13-22H2
InChIKeyPMYRZQORZRGUPK-UHFFFAOYSA-N
MW543.70 g/mol
LogP3.33
Rot. Bonds9

About 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine

4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine (PubChem CID 70687218) has the molecular formula C28H33N9OS and a molecular weight of 543.70 g/mol. Its IUPAC name is 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine
PubChem CID70687218
Molecular FormulaC28H33N9OS
Molecular Weight543.70 g/mol
Exact Mass543.25
IUPAC Name4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine
SMILESc1ccc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C28H33N9OS/c1-2-5-23(6-3-1)26-32-33-28(37(26)14-4-13-34-19-21-38-22-20-34)39-25-9-12-30-27(31-25)36-17-15-35(16-18-36)24-7-10-29-11-8-24/h1-3,5-12H,4,13-22H2
InChIKeyPMYRZQORZRGUPK-UHFFFAOYSA-N
XLogP3.33
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine 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 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine?
The IUPAC name of 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine (CID 70687218) is 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine is c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)cc1.
What is the InChIKey of 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine?
The InChIKey is PMYRZQORZRGUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9OS/c1-2-5-23(6-3-1)26-32-33-28(37(26)14-4-13-34-19-21-38-22-20-34)39-25-9-12-30-27(31-25)36-17-15-35(16-18-36)24-7-10-29-11-8-24/h1-3,5-12H,4,13-22H2.
What are the key properties of 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine?
4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine has a molecular weight of 543.70 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-phenyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine is sourced from PubChem (CID 70687218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).