7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C23H26F2N8O — CID 16679348

IUPAC7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCCN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIInChI=1S/C23H26F2N8O/c1-2-31(10-7-30-8-11-32(12-9-30)18-6-5-16(24)14-17(18)25)20-15-21-27-22(19-4-3-13-34-19)29-33(21)23(26)28-20/h3-6,13-15H,2,7-12H2,1H3,(H2,26,28)
InChIKeyNNNNMFPJHIXPES-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.89
Rot. Bonds7

About 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 16679348) has the molecular formula C23H26F2N8O and a molecular weight of 468.51 g/mol. Its IUPAC name is 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID16679348
Molecular FormulaC23H26F2N8O
Molecular Weight468.51 g/mol
Exact Mass468.22
IUPAC Name7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCCN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIInChI=1S/C23H26F2N8O/c1-2-31(10-7-30-8-11-32(12-9-30)18-6-5-16(24)14-17(18)25)20-15-21-27-22(19-4-3-13-34-19)29-33(21)23(26)28-20/h3-6,13-15H,2,7-12H2,1H3,(H2,26,28)
InChIKeyNNNNMFPJHIXPES-UHFFFAOYSA-N
XLogP2.89
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 16679348) is 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is CCN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1.
What is the InChIKey of 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is NNNNMFPJHIXPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O/c1-2-31(10-7-30-8-11-32(12-9-30)18-6-5-16(24)14-17(18)25)20-15-21-27-22(19-4-3-13-34-19)29-33(21)23(26)28-20/h3-6,13-15H,2,7-12H2,1H3,(H2,26,28).
What are the key properties of 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 468.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-7-N-ethyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 16679348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).