(2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol

C22H28FN5O — CID 160676464

IUPAC(2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol
SMILESCC[C@H](CO)n1c(Nc2ccccc2F)nc2cnc(CC3CCCCC3)nc21
InChIInChI=1S/C22H28FN5O/c1-2-16(14-29)28-21-19(26-22(28)25-18-11-7-6-10-17(18)23)13-24-20(27-21)12-15-8-4-3-5-9-15/h6-7,10-11,13,15-16,29H,2-5,8-9,12,14H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyRNOZNAPDKBRQQW-MRXNPFEDSA-N
MW397.50 g/mol
LogP4.78
Rot. Bonds7

About (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol

(2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol (PubChem CID 160676464) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol
PubChem CID160676464
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name(2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol
SMILESCC[C@H](CO)n1c(Nc2ccccc2F)nc2cnc(CC3CCCCC3)nc21
InChIInChI=1S/C22H28FN5O/c1-2-16(14-29)28-21-19(26-22(28)25-18-11-7-6-10-17(18)23)13-24-20(27-21)12-15-8-4-3-5-9-15/h6-7,10-11,13,15-16,29H,2-5,8-9,12,14H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyRNOZNAPDKBRQQW-MRXNPFEDSA-N
XLogP4.78
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol with MolForge

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Related Compounds

4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
CID 148888789
8-N-(2-fluorophenyl)-2-N-(oxan-4-yl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 158977450
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 159045172
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-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 159065694

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol?
The IUPAC name of (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol (CID 160676464) is (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol.
What is the SMILES notation for (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol?
The canonical SMILES for (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol is CC[C@H](CO)n1c(Nc2ccccc2F)nc2cnc(CC3CCCCC3)nc21.
What is the InChIKey of (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol?
The InChIKey is RNOZNAPDKBRQQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-2-16(14-29)28-21-19(26-22(28)25-18-11-7-6-10-17(18)23)13-24-20(27-21)12-15-8-4-3-5-9-15/h6-7,10-11,13,15-16,29H,2-5,8-9,12,14H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol?
(2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol has a molecular weight of 397.50 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol is sourced from PubChem (CID 160676464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).