1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol

C27H36N4O — CID 163513539

IUPAC1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol
SMILESNc1ccc(-c2cnc(NC(O)CCC3=CCCC=C3)c(CCC3CCCCC3)n2)cc1
InChIInChI=1S/C27H36N4O/c28-23-15-13-22(14-16-23)25-19-29-27(24(30-25)17-11-20-7-3-1-4-8-20)31-26(32)18-12-21-9-5-2-6-10-21/h5,9-10,13-16,19-20,26,32H,1-4,6-8,11-12,17-18,28H2,(H,29,31)
InChIKeyDETRBHJHJJPJBA-UHFFFAOYSA-N
MW432.61 g/mol
LogP6.03
Rot. Bonds9

About 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol

1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol (PubChem CID 163513539) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol.

Molecular Properties

Compound Name1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol
PubChem CID163513539
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol
SMILESNc1ccc(-c2cnc(NC(O)CCC3=CCCC=C3)c(CCC3CCCCC3)n2)cc1
InChIInChI=1S/C27H36N4O/c28-23-15-13-22(14-16-23)25-19-29-27(24(30-25)17-11-20-7-3-1-4-8-20)31-26(32)18-12-21-9-5-2-6-10-21/h5,9-10,13-16,19-20,26,32H,1-4,6-8,11-12,17-18,28H2,(H,29,31)
InChIKeyDETRBHJHJJPJBA-UHFFFAOYSA-N
XLogP6.03
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol?
The IUPAC name of 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol (CID 163513539) is 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol.
What is the SMILES notation for 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol?
The canonical SMILES for 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol is Nc1ccc(-c2cnc(NC(O)CCC3=CCCC=C3)c(CCC3CCCCC3)n2)cc1.
What is the InChIKey of 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol?
The InChIKey is DETRBHJHJJPJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c28-23-15-13-22(14-16-23)25-19-29-27(24(30-25)17-11-20-7-3-1-4-8-20)31-26(32)18-12-21-9-5-2-6-10-21/h5,9-10,13-16,19-20,26,32H,1-4,6-8,11-12,17-18,28H2,(H,29,31).
What are the key properties of 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol?
1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol has a molecular weight of 432.61 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]amino]-3-cyclohexa-1,5-dien-1-ylpropan-1-ol is sourced from PubChem (CID 163513539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).