N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine

C26H33N9OS — CID 70693484

IUPACN,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine
SMILESCCN(CC)CCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccco1
InChIInChI=1S/C26H33N9OS/c1-3-32(4-2)14-6-15-35-24(22-7-5-20-36-22)30-31-26(35)37-23-10-13-28-25(29-23)34-18-16-33(17-19-34)21-8-11-27-12-9-21/h5,7-13,20H,3-4,6,14-19H2,1-2H3
InChIKeySASSQZWDXODDIU-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.93
Rot. Bonds11

About N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine

N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine (PubChem CID 70693484) has the molecular formula C26H33N9OS and a molecular weight of 519.68 g/mol. Its IUPAC name is N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine
PubChem CID70693484
Molecular FormulaC26H33N9OS
Molecular Weight519.68 g/mol
Exact Mass519.25
IUPAC NameN,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine
SMILESCCN(CC)CCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccco1
InChIInChI=1S/C26H33N9OS/c1-3-32(4-2)14-6-15-35-24(22-7-5-20-36-22)30-31-26(35)37-23-10-13-28-25(29-23)34-18-16-33(17-19-34)21-8-11-27-12-9-21/h5,7-13,20H,3-4,6,14-19H2,1-2H3
InChIKeySASSQZWDXODDIU-UHFFFAOYSA-N
XLogP3.93
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine (CID 70693484) is N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine is CCN(CC)CCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccco1.
What is the InChIKey of N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine?
The InChIKey is SASSQZWDXODDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9OS/c1-3-32(4-2)14-6-15-35-24(22-7-5-20-36-22)30-31-26(35)37-23-10-13-28-25(29-23)34-18-16-33(17-19-34)21-8-11-27-12-9-21/h5,7-13,20H,3-4,6,14-19H2,1-2H3.
What are the key properties of N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine?
N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine has a molecular weight of 519.68 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[3-(furan-2-yl)-5-[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-4-yl]propan-1-amine is sourced from PubChem (CID 70693484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).