1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C19H22F3N5O — CID 138485940

IUPAC1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C/C(=C\C=C(/C)Nc1ncnc2c1cnn2C1CCCCC1)OC(F)(F)F
InChIInChI=1S/C19H22F3N5O/c1-3-15(28-19(20,21)22)10-9-13(2)26-17-16-11-25-27(18(16)24-12-23-17)14-7-5-4-6-8-14/h3,9-12,14H,1,4-8H2,2H3,(H,23,24,26)/b13-9+,15-10+
InChIKeyUWJLGBWBWLDSRQ-XHWVFBAXSA-N
MW393.41 g/mol
LogP5.25
Rot. Bonds6

About 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 138485940) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID138485940
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C/C(=C\C=C(/C)Nc1ncnc2c1cnn2C1CCCCC1)OC(F)(F)F
InChIInChI=1S/C19H22F3N5O/c1-3-15(28-19(20,21)22)10-9-13(2)26-17-16-11-25-27(18(16)24-12-23-17)14-7-5-4-6-8-14/h3,9-12,14H,1,4-8H2,2H3,(H,23,24,26)/b13-9+,15-10+
InChIKeyUWJLGBWBWLDSRQ-XHWVFBAXSA-N
XLogP5.25
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 138485940) is 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine is C=C/C(=C\C=C(/C)Nc1ncnc2c1cnn2C1CCCCC1)OC(F)(F)F.
What is the InChIKey of 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UWJLGBWBWLDSRQ-XHWVFBAXSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-3-15(28-19(20,21)22)10-9-13(2)26-17-16-11-25-27(18(16)24-12-23-17)14-7-5-4-6-8-14/h3,9-12,14H,1,4-8H2,2H3,(H,23,24,26)/b13-9+,15-10+.
What are the key properties of 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 393.41 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 138485940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).