4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol

C24H30FN5O — CID 157086612

IUPAC4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
SMILESOC1CCC(n2c(Nc3ccccc3F)nc3cnc(CC4CCCCC4)nc32)CC1
InChIInChI=1S/C24H30FN5O/c25-19-8-4-5-9-20(19)27-24-28-21-15-26-22(14-16-6-2-1-3-7-16)29-23(21)30(24)17-10-12-18(31)13-11-17/h4-5,8-9,15-18,31H,1-3,6-7,10-14H2,(H,27,28)
InChIKeyAEDWBRPWLRHSEY-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.31
Rot. Bonds5

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

4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol (PubChem CID 157086612) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
PubChem CID157086612
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
SMILESOC1CCC(n2c(Nc3ccccc3F)nc3cnc(CC4CCCCC4)nc32)CC1
InChIInChI=1S/C24H30FN5O/c25-19-8-4-5-9-20(19)27-24-28-21-15-26-22(14-16-6-2-1-3-7-16)29-23(21)30(24)17-10-12-18(31)13-11-17/h4-5,8-9,15-18,31H,1-3,6-7,10-14H2,(H,27,28)
InChIKeyAEDWBRPWLRHSEY-UHFFFAOYSA-N
XLogP5.31
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
CID 148888789
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 159065694
(2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol
CID 160676464
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 147494734
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol
CID 162207109
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol (CID 157086612) is 4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol is OC1CCC(n2c(Nc3ccccc3F)nc3cnc(CC4CCCCC4)nc32)CC1.
What is the InChIKey of 4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol?
The InChIKey is AEDWBRPWLRHSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c25-19-8-4-5-9-20(19)27-24-28-21-15-26-22(14-16-6-2-1-3-7-16)29-23(21)30(24)17-10-12-18(31)13-11-17/h4-5,8-9,15-18,31H,1-3,6-7,10-14H2,(H,27,28).
What are the key properties of 4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol?
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol has a molecular weight of 423.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol is sourced from PubChem (CID 157086612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).