1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine

C17H20N4 — CID 118447347

IUPAC1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine
SMILESC=C/C=C(\C=C)c1nn(C2CCCCC2)c2ncncc12
InChIInChI=1S/C17H20N4/c1-3-8-13(4-2)16-15-11-18-12-19-17(15)21(20-16)14-9-6-5-7-10-14/h3-4,8,11-12,14H,1-2,5-7,9-10H2/b13-8+
InChIKeyHJCNDHRREFAUSD-MDWZMJQESA-N
MW280.38 g/mol
LogP4.09
Rot. Bonds4

About 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine

1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine (PubChem CID 118447347) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine
PubChem CID118447347
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine
SMILESC=C/C=C(\C=C)c1nn(C2CCCCC2)c2ncncc12
InChIInChI=1S/C17H20N4/c1-3-8-13(4-2)16-15-11-18-12-19-17(15)21(20-16)14-9-6-5-7-10-14/h3-4,8,11-12,14H,1-2,5-7,9-10H2/b13-8+
InChIKeyHJCNDHRREFAUSD-MDWZMJQESA-N
XLogP4.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine (CID 118447347) is 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine is C=C/C=C(\C=C)c1nn(C2CCCCC2)c2ncncc12.
What is the InChIKey of 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is HJCNDHRREFAUSD-MDWZMJQESA-N. The full InChI is InChI=1S/C17H20N4/c1-3-8-13(4-2)16-15-11-18-12-19-17(15)21(20-16)14-9-6-5-7-10-14/h3-4,8,11-12,14H,1-2,5-7,9-10H2/b13-8+.
What are the key properties of 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine?
1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 280.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3E)-hexa-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 118447347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).