2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C23H24F3N7O — CID 11351899

IUPAC2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CC1CCCCN1Cc1c(F)ccc(F)c1F)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIInChI=1S/C23H24F3N7O/c1-31(19-11-20-28-22(18-6-4-10-34-18)30-33(20)23(27)29-19)12-14-5-2-3-9-32(14)13-15-16(24)7-8-17(25)21(15)26/h4,6-8,10-11,14H,2-3,5,9,12-13H2,1H3,(H2,27,29)
InChIKeyDPISPPQYLIRXDO-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.87
Rot. Bonds6

About 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 11351899) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID11351899
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CC1CCCCN1Cc1c(F)ccc(F)c1F)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIInChI=1S/C23H24F3N7O/c1-31(19-11-20-28-22(18-6-4-10-34-18)30-33(20)23(27)29-19)12-14-5-2-3-9-32(14)13-15-16(24)7-8-17(25)21(15)26/h4,6-8,10-11,14H,2-3,5,9,12-13H2,1H3,(H2,27,29)
InChIKeyDPISPPQYLIRXDO-UHFFFAOYSA-N
XLogP3.87
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The IUPAC name of 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 11351899) is 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The canonical SMILES for 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is CN(CC1CCCCN1Cc1c(F)ccc(F)c1F)c1cc2nc(-c3ccco3)nn2c(N)n1.
What is the InChIKey of 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is DPISPPQYLIRXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-31(19-11-20-28-22(18-6-4-10-34-18)30-33(20)23(27)29-19)12-14-5-2-3-9-32(14)13-15-16(24)7-8-17(25)21(15)26/h4,6-8,10-11,14H,2-3,5,9,12-13H2,1H3,(H2,27,29).
What are the key properties of 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 471.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,6-trifluorophenyl)methyl]piperidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 11351899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).