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

C19H22F3N5O — CID 138485737

IUPAC2-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)Nc1ncnc2nn(C3CCCCC3)cc12)OC(F)(F)F
InChIInChI=1S/C19H22F3N5O/c1-3-15(28-19(20,21)22)10-9-13(2)25-17-16-11-27(14-7-5-4-6-8-14)26-18(16)24-12-23-17/h3,9-12,14H,1,4-8H2,2H3,(H,23,24,25,26)/b13-9+,15-10+
InChIKeyGOMVYDDYZJXBSW-XHWVFBAXSA-N
MW393.41 g/mol
LogP5.25
Rot. Bonds6

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

2-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 138485737) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID138485737
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name2-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)Nc1ncnc2nn(C3CCCCC3)cc12)OC(F)(F)F
InChIInChI=1S/C19H22F3N5O/c1-3-15(28-19(20,21)22)10-9-13(2)25-17-16-11-27(14-7-5-4-6-8-14)26-18(16)24-12-23-17/h3,9-12,14H,1,4-8H2,2H3,(H,23,24,25,26)/b13-9+,15-10+
InChIKeyGOMVYDDYZJXBSW-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 138485737) is 2-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 2-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-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)Nc1ncnc2nn(C3CCCCC3)cc12)OC(F)(F)F.
What is the InChIKey of 2-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GOMVYDDYZJXBSW-XHWVFBAXSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-3-15(28-19(20,21)22)10-9-13(2)25-17-16-11-27(14-7-5-4-6-8-14)26-18(16)24-12-23-17/h3,9-12,14H,1,4-8H2,2H3,(H,23,24,25,26)/b13-9+,15-10+.
What are the key properties of 2-cyclohexyl-N-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
2-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 2-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 138485737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).