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

C28H33N9OS — CID 70685072

IUPAC4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESc1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C28H33N9OS/c1-2-4-23(5-3-1)22-25-32-33-28(37(25)17-12-34-18-20-38-21-19-34)39-26-8-11-30-27(31-26)36-15-13-35(14-16-36)24-6-9-29-10-7-24/h1-11H,12-22H2
InChIKeyLLFYWQYFPUKNQG-UHFFFAOYSA-N
MW543.70 g/mol
LogP2.86
Rot. Bonds9

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

4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine (PubChem CID 70685072) has the molecular formula C28H33N9OS and a molecular weight of 543.70 g/mol. Its IUPAC name is 4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine
PubChem CID70685072
Molecular FormulaC28H33N9OS
Molecular Weight543.70 g/mol
Exact Mass543.25
IUPAC Name4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESc1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)cc1
InChIInChI=1S/C28H33N9OS/c1-2-4-23(5-3-1)22-25-32-33-28(37(25)17-12-34-18-20-38-21-19-34)39-26-8-11-30-27(31-26)36-15-13-35(14-16-36)24-6-9-29-10-7-24/h1-11H,12-22H2
InChIKeyLLFYWQYFPUKNQG-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine (CID 70685072) is 4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine is c1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)cc1.
What is the InChIKey of 4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine?
The InChIKey is LLFYWQYFPUKNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9OS/c1-2-4-23(5-3-1)22-25-32-33-28(37(25)17-12-34-18-20-38-21-19-34)39-26-8-11-30-27(31-26)36-15-13-35(14-16-36)24-6-9-29-10-7-24/h1-11H,12-22H2.
What are the key properties of 4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine?
4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine has a molecular weight of 543.70 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine is sourced from PubChem (CID 70685072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).