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

C25H29N9O2S — CID 70685037

IUPAC4-[2-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESc1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)c1
InChIInChI=1S/C25H29N9O2S/c1-2-21(36-17-1)23-29-30-25(34(23)14-9-31-15-18-35-19-16-31)37-22-5-8-27-24(28-22)33-12-10-32(11-13-33)20-3-6-26-7-4-20/h1-8,17H,9-16,18-19H2
InChIKeyOPLVHEAIRKOLEA-UHFFFAOYSA-N
MW519.64 g/mol
LogP2.53
Rot. Bonds8

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

4-[2-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine (PubChem CID 70685037) has the molecular formula C25H29N9O2S and a molecular weight of 519.64 g/mol. Its IUPAC name is 4-[2-[3-(furan-2-yl)-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-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine
PubChem CID70685037
Molecular FormulaC25H29N9O2S
Molecular Weight519.64 g/mol
Exact Mass519.22
IUPAC Name4-[2-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine
SMILESc1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)c1
InChIInChI=1S/C25H29N9O2S/c1-2-21(36-17-1)23-29-30-25(34(23)14-9-31-15-18-35-19-16-31)37-22-5-8-27-24(28-22)33-12-10-32(11-13-33)20-3-6-26-7-4-20/h1-8,17H,9-16,18-19H2
InChIKeyOPLVHEAIRKOLEA-UHFFFAOYSA-N
XLogP2.53
TPSA101.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(furan-2-yl)-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-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine (CID 70685037) is 4-[2-[3-(furan-2-yl)-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-(furan-2-yl)-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-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine is c1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)c1.
What is the InChIKey of 4-[2-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine?
The InChIKey is OPLVHEAIRKOLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2S/c1-2-21(36-17-1)23-29-30-25(34(23)14-9-31-15-18-35-19-16-31)37-22-5-8-27-24(28-22)33-12-10-32(11-13-33)20-3-6-26-7-4-20/h1-8,17H,9-16,18-19H2.
What are the key properties of 4-[2-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]ethyl]morpholine?
4-[2-[3-(furan-2-yl)-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 519.64 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(furan-2-yl)-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 70685037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).