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

C29H35N9OS — CID 70689285

IUPAC4-[3-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine
SMILESc1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C29H35N9OS/c1-2-5-24(6-3-1)23-26-33-34-29(38(26)14-4-13-35-19-21-39-22-20-35)40-27-9-12-31-28(32-27)37-17-15-36(16-18-37)25-7-10-30-11-8-25/h1-3,5-12H,4,13-23H2
InChIKeyGUJYKPWDXKGSEU-UHFFFAOYSA-N
MW557.73 g/mol
LogP3.25
Rot. Bonds10

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

4-[3-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine (PubChem CID 70689285) has the molecular formula C29H35N9OS and a molecular weight of 557.73 g/mol. Its IUPAC name is 4-[3-[3-benzyl-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-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine
PubChem CID70689285
Molecular FormulaC29H35N9OS
Molecular Weight557.73 g/mol
Exact Mass557.27
IUPAC Name4-[3-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine
SMILESc1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C29H35N9OS/c1-2-5-24(6-3-1)23-26-33-34-29(38(26)14-4-13-35-19-21-39-22-20-35)40-27-9-12-31-28(32-27)37-17-15-36(16-18-37)25-7-10-30-11-8-25/h1-3,5-12H,4,13-23H2
InChIKeyGUJYKPWDXKGSEU-UHFFFAOYSA-N
XLogP3.25
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-benzyl-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-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine (CID 70689285) is 4-[3-[3-benzyl-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-benzyl-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-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine is c1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)cc1.
What is the InChIKey of 4-[3-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine?
The InChIKey is GUJYKPWDXKGSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9OS/c1-2-5-24(6-3-1)23-26-33-34-29(38(26)14-4-13-35-19-21-39-22-20-35)40-27-9-12-31-28(32-27)37-17-15-36(16-18-37)25-7-10-30-11-8-25/h1-3,5-12H,4,13-23H2.
What are the key properties of 4-[3-[3-benzyl-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine?
4-[3-[3-benzyl-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 557.73 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-benzyl-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 70689285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).