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

C26H31N9O2S — CID 70691362

IUPAC4-[3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine
SMILESc1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)c1
InChIInChI=1S/C26H31N9O2S/c1-3-22(37-18-1)24-30-31-26(35(24)11-2-10-32-16-19-36-20-17-32)38-23-6-9-28-25(29-23)34-14-12-33(13-15-34)21-4-7-27-8-5-21/h1,3-9,18H,2,10-17,19-20H2
InChIKeyMUWCDSHRYHQNHO-UHFFFAOYSA-N
MW533.66 g/mol
LogP2.92
Rot. Bonds9

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

4-[3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine (PubChem CID 70691362) has the molecular formula C26H31N9O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is 4-[3-[3-(furan-2-yl)-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-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine
PubChem CID70691362
Molecular FormulaC26H31N9O2S
Molecular Weight533.66 g/mol
Exact Mass533.23
IUPAC Name4-[3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine
SMILESc1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)c1
InChIInChI=1S/C26H31N9O2S/c1-3-22(37-18-1)24-30-31-26(35(24)11-2-10-32-16-19-36-20-17-32)38-23-6-9-28-25(29-23)34-14-12-33(13-15-34)21-4-7-27-8-5-21/h1,3-9,18H,2,10-17,19-20H2
InChIKeyMUWCDSHRYHQNHO-UHFFFAOYSA-N
XLogP2.92
TPSA101.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(furan-2-yl)-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-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine (CID 70691362) is 4-[3-[3-(furan-2-yl)-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-(furan-2-yl)-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-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine is c1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)c1.
What is the InChIKey of 4-[3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine?
The InChIKey is MUWCDSHRYHQNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2S/c1-3-22(37-18-1)24-30-31-26(35(24)11-2-10-32-16-19-36-20-17-32)38-23-6-9-28-25(29-23)34-14-12-33(13-15-34)21-4-7-27-8-5-21/h1,3-9,18H,2,10-17,19-20H2.
What are the key properties of 4-[3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propyl]morpholine?
4-[3-[3-(furan-2-yl)-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 533.66 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(furan-2-yl)-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 70691362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).