4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol

C21H26FN7O — CID 130311368

IUPAC4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol
SMILESC/N=C/CCn1c(Nc2ccccc2F)nc2cnc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H26FN7O/c1-23-11-4-12-29-19-18(27-21(29)26-17-6-3-2-5-16(17)22)13-24-20(28-19)25-14-7-9-15(30)10-8-14/h2-3,5-6,11,13-15,30H,4,7-10,12H2,1H3,(H,26,27)(H,24,25,28)/b23-11+
InChIKeyGQISQUGYQWOQGC-FOKLQQMPSA-N
MW411.49 g/mol
LogP3.52
Rot. Bonds7

About 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol

4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 130311368) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol
PubChem CID130311368
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol
SMILESC/N=C/CCn1c(Nc2ccccc2F)nc2cnc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H26FN7O/c1-23-11-4-12-29-19-18(27-21(29)26-17-6-3-2-5-16(17)22)13-24-20(28-19)25-14-7-9-15(30)10-8-14/h2-3,5-6,11,13-15,30H,4,7-10,12H2,1H3,(H,26,27)(H,24,25,28)/b23-11+
InChIKeyGQISQUGYQWOQGC-FOKLQQMPSA-N
XLogP3.52
TPSA100.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol (CID 130311368) is 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol is C/N=C/CCn1c(Nc2ccccc2F)nc2cnc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is GQISQUGYQWOQGC-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-23-11-4-12-29-19-18(27-21(29)26-17-6-3-2-5-16(17)22)13-24-20(28-19)25-14-7-9-15(30)10-8-14/h2-3,5-6,11,13-15,30H,4,7-10,12H2,1H3,(H,26,27)(H,24,25,28)/b23-11+.
What are the key properties of 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol?
4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 411.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 130311368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).