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

C24H23ClFN5O — CID 159065694

IUPAC4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
SMILESOC1CCC(n2c(Nc3ccccc3F)nc3cnc(Cc4cccc(Cl)c4)nc32)CC1
InChIInChI=1S/C24H23ClFN5O/c25-16-5-3-4-15(12-16)13-22-27-14-21-23(30-22)31(17-8-10-18(32)11-9-17)24(29-21)28-20-7-2-1-6-19(20)26/h1-7,12,14,17-18,32H,8-11,13H2,(H,28,29)
InChIKeyJZAGRVYKRXXENX-UHFFFAOYSA-N
MW451.93 g/mol
LogP5.43
Rot. Bonds5

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

4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol (PubChem CID 159065694) has the molecular formula C24H23ClFN5O and a molecular weight of 451.93 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
PubChem CID159065694
Molecular FormulaC24H23ClFN5O
Molecular Weight451.93 g/mol
Exact Mass451.16
IUPAC Name4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
SMILESOC1CCC(n2c(Nc3ccccc3F)nc3cnc(Cc4cccc(Cl)c4)nc32)CC1
InChIInChI=1S/C24H23ClFN5O/c25-16-5-3-4-15(12-16)13-22-27-14-21-23(30-22)31(17-8-10-18(32)11-9-17)24(29-21)28-20-7-2-1-6-19(20)26/h1-7,12,14,17-18,32H,8-11,13H2,(H,28,29)
InChIKeyJZAGRVYKRXXENX-UHFFFAOYSA-N
XLogP5.43
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.43
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
N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide
CID 159963973
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
CID 148888789
4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid
CID 161365408
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
CID 123330394
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane
CID 157125593
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
9-(4-aminocyclohexyl)-N-(3-chlorophenyl)-2-[(4-methyloxan-4-yl)methyl]purin-8-amine
CID 147080526
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
4-[[2-(2-fluoroanilino)-1-[(3S)-oxolan-3-yl]imidazo[4,5-c]pyridin-6-yl]amino]cyclohexan-1-ol
CID 141369469

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol (CID 159065694) is 4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol is OC1CCC(n2c(Nc3ccccc3F)nc3cnc(Cc4cccc(Cl)c4)nc32)CC1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol?
The InChIKey is JZAGRVYKRXXENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O/c25-16-5-3-4-15(12-16)13-22-27-14-21-23(30-22)31(17-8-10-18(32)11-9-17)24(29-21)28-20-7-2-1-6-19(20)26/h1-7,12,14,17-18,32H,8-11,13H2,(H,28,29).
What are the key properties of 4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol?
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol has a molecular weight of 451.93 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol is sourced from PubChem (CID 159065694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).