2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol

C27H42F2N6O — CID 143262196

IUPAC2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol
SMILESCC(C)O.CCCCCCC.Fc1cccc(F)c1Nc1nc2nc(NC3CCCCC3)ncc2[nH]1
InChIInChI=1S/C17H18F2N6.C7H16.C3H8O/c18-11-7-4-8-12(19)14(11)23-17-22-13-9-20-16(24-15(13)25-17)21-10-5-2-1-3-6-10;1-3-5-7-6-4-2;1-3(2)4/h4,7-10H,1-3,5-6H2,(H3,20,21,22,23,24,25);3-7H2,1-2H3;3-4H,1-2H3
InChIKeyWYJUBKPOIFNMRO-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.48
Rot. Bonds8

About 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol

2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol (PubChem CID 143262196) has the molecular formula C27H42F2N6O and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol.

Molecular Properties

Compound Name2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol
PubChem CID143262196
Molecular FormulaC27H42F2N6O
Molecular Weight504.67 g/mol
Exact Mass504.34
IUPAC Name2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol
SMILESCC(C)O.CCCCCCC.Fc1cccc(F)c1Nc1nc2nc(NC3CCCCC3)ncc2[nH]1
InChIInChI=1S/C17H18F2N6.C7H16.C3H8O/c18-11-7-4-8-12(19)14(11)23-17-22-13-9-20-16(24-15(13)25-17)21-10-5-2-1-3-6-10;1-3-5-7-6-4-2;1-3(2)4/h4,7-10H,1-3,5-6H2,(H3,20,21,22,23,24,25);3-7H2,1-2H3;3-4H,1-2H3
InChIKeyWYJUBKPOIFNMRO-UHFFFAOYSA-N
XLogP7.48
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol?
The IUPAC name of 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol (CID 143262196) is 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol.
What is the SMILES notation for 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol?
The canonical SMILES for 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol is CC(C)O.CCCCCCC.Fc1cccc(F)c1Nc1nc2nc(NC3CCCCC3)ncc2[nH]1.
What is the InChIKey of 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol?
The InChIKey is WYJUBKPOIFNMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6.C7H16.C3H8O/c18-11-7-4-8-12(19)14(11)23-17-22-13-9-20-16(24-15(13)25-17)21-10-5-2-1-3-6-10;1-3-5-7-6-4-2;1-3(2)4/h4,7-10H,1-3,5-6H2,(H3,20,21,22,23,24,25);3-7H2,1-2H3;3-4H,1-2H3.
What are the key properties of 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol?
2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol has a molecular weight of 504.67 g/mol, XLogP of 7.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-8-N-(2,6-difluorophenyl)-7H-purine-2,8-diamine;heptane;propan-2-ol is sourced from PubChem (CID 143262196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).