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

C22H21F4N7O — CID 11751869

IUPAC2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CC1CCCN1Cc1c(F)c(F)cc(F)c1F)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIInChI=1S/C22H21F4N7O/c1-31(17-9-18-28-21(16-5-3-7-34-16)30-33(18)22(27)29-17)10-12-4-2-6-32(12)11-13-19(25)14(23)8-15(24)20(13)26/h3,5,7-9,12H,2,4,6,10-11H2,1H3,(H2,27,29)
InChIKeyCCVDJJYXSRAHRD-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.62
Rot. Bonds6

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

2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 11751869) has the molecular formula C22H21F4N7O and a molecular weight of 475.45 g/mol. Its IUPAC name is 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-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-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
PubChem CID11751869
Molecular FormulaC22H21F4N7O
Molecular Weight475.45 g/mol
Exact Mass475.17
IUPAC Name2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
SMILESCN(CC1CCCN1Cc1c(F)c(F)cc(F)c1F)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIInChI=1S/C22H21F4N7O/c1-31(17-9-18-28-21(16-5-3-7-34-16)30-33(18)22(27)29-17)10-12-4-2-6-32(12)11-13-19(25)14(23)8-15(24)20(13)26/h3,5,7-9,12H,2,4,6,10-11H2,1H3,(H2,27,29)
InChIKeyCCVDJJYXSRAHRD-UHFFFAOYSA-N
XLogP3.62
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.62
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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Related Compounds

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
2-(furan-2-yl)-5-N-[[1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 69433365
2-(furan-2-yl)-7-N-methyl-7-N-[2-(4-piperazin-1-ylphenyl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CID 20770661
5-N-[[(2R)-1-[(3,5-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 11475832
5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 69433681
7-[5-[(2,3-dichloro-6-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 69278913
7-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;7-[5-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 87924909
2-(furan-2-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002481
5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 69433388
7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 69278928
5-N-[[(2R)-1-[(5-chlorofuran-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 11316898
7-(4-benzylpiperazin-1-yl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002420

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-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-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 11751869) is 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-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-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-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-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is CN(CC1CCCN1Cc1c(F)c(F)cc(F)c1F)c1cc2nc(-c3ccco3)nn2c(N)n1.
What is the InChIKey of 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
The InChIKey is CCVDJJYXSRAHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N7O/c1-31(17-9-18-28-21(16-5-3-7-34-16)30-33(18)22(27)29-17)10-12-4-2-6-32(12)11-13-19(25)14(23)8-15(24)20(13)26/h3,5,7-9,12H,2,4,6,10-11H2,1H3,(H2,27,29).
What are the key properties of 2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?
2-(furan-2-yl)-7-N-methyl-7-N-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 475.45 g/mol, XLogP of 3.62, 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-[(2,3,5,6-tetrafluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 11751869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).