N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

C17H19F3N6 — CID 78878674

IUPACN'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(CCCNc1ncnc2c1cnn2-c1ccccc1)CC(F)(F)F
InChIInChI=1S/C17H19F3N6/c1-25(11-17(18,19)20)9-5-8-21-15-14-10-24-26(16(14)23-12-22-15)13-6-3-2-4-7-13/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,21,22,23)
InChIKeyOBLIRRQGGKXMFL-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.11
Rot. Bonds7

About N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (PubChem CID 78878674) has the molecular formula C17H19F3N6 and a molecular weight of 364.38 g/mol. Its IUPAC name is N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
PubChem CID78878674
Molecular FormulaC17H19F3N6
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC NameN'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(CCCNc1ncnc2c1cnn2-c1ccccc1)CC(F)(F)F
InChIInChI=1S/C17H19F3N6/c1-25(11-17(18,19)20)9-5-8-21-15-14-10-24-26(16(14)23-12-22-15)13-6-3-2-4-7-13/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,21,22,23)
InChIKeyOBLIRRQGGKXMFL-UHFFFAOYSA-N
XLogP3.11
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclopropyl-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-4-pyrimidinamine
CID 9798973
Decoglurant
CID 71533696
Cgp 57380
CID 11644425
4-Amino-1-phenylpyrazolo(3,4-d)pyrimidine
CID 4879
Unc569
CID 53355503
N,N-Dimethyl-N'-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-benzene-1,4-diamine
CID 741604
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
N,N'-Diphenylpyrazolo(1,5-A)(1,3,5)triazine-2,4-diamine
CID 24779674
2-(Cyclohexylmethylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 24779675

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (CID 78878674) is N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is CN(CCCNc1ncnc2c1cnn2-c1ccccc1)CC(F)(F)F.
What is the InChIKey of N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The InChIKey is OBLIRRQGGKXMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6/c1-25(11-17(18,19)20)9-5-8-21-15-14-10-24-26(16(14)23-12-22-15)13-6-3-2-4-7-13/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,21,22,23).
What are the key properties of N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine has a molecular weight of 364.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is sourced from PubChem (CID 78878674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).