(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one

C29H38FN5O4 — CID 148888789

IUPAC(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
SMILESO=C(CC[C@@H](O)CO)C1CCC(n2c(Nc3ccccc3F)nc3cnc(CC4CCC(O)CC4)nc32)CC1
InChIInChI=1S/C29H38FN5O4/c30-23-3-1-2-4-24(23)32-29-33-25-16-31-27(15-18-5-11-21(37)12-6-18)34-28(25)35(29)20-9-7-19(8-10-20)26(39)14-13-22(38)17-36/h1-4,16,18-22,36-38H,5-15,17H2,(H,32,33)/t18?,19?,20?,21?,22-/m1/s1
InChIKeyPEMQKVXHLLNTFP-QTTOCAHCSA-N
MW539.65 g/mol
LogP4.24
Rot. Bonds10

About (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one

(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one (PubChem CID 148888789) has the molecular formula C29H38FN5O4 and a molecular weight of 539.65 g/mol. Its IUPAC name is (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one.

Molecular Properties

Compound Name(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
PubChem CID148888789
Molecular FormulaC29H38FN5O4
Molecular Weight539.65 g/mol
Exact Mass539.29
IUPAC Name(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
SMILESO=C(CC[C@@H](O)CO)C1CCC(n2c(Nc3ccccc3F)nc3cnc(CC4CCC(O)CC4)nc32)CC1
InChIInChI=1S/C29H38FN5O4/c30-23-3-1-2-4-24(23)32-29-33-25-16-31-27(15-18-5-11-21(37)12-6-18)34-28(25)35(29)20-9-7-19(8-10-20)26(39)14-13-22(38)17-36/h1-4,16,18-22,36-38H,5-15,17H2,(H,32,33)/t18?,19?,20?,21?,22-/m1/s1
InChIKeyPEMQKVXHLLNTFP-QTTOCAHCSA-N
XLogP4.24
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
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
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 159065694
[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 147494734
(2R)-2-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]butan-1-ol
CID 160676464
2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
CID 158633382
[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 58772881
4-[8-(3-chloro-2-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254293
4-[[9-[(1S,2R)-2-methylcyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]methyl]cyclohexan-1-ol
CID 162207109
4-[8-(2,4-difluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexane-1-carboxylic acid
CID 161365408

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one?
The IUPAC name of (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one (CID 148888789) is (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one.
What is the SMILES notation for (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one?
The canonical SMILES for (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one is O=C(CC[C@@H](O)CO)C1CCC(n2c(Nc3ccccc3F)nc3cnc(CC4CCC(O)CC4)nc32)CC1.
What is the InChIKey of (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one?
The InChIKey is PEMQKVXHLLNTFP-QTTOCAHCSA-N. The full InChI is InChI=1S/C29H38FN5O4/c30-23-3-1-2-4-24(23)32-29-33-25-16-31-27(15-18-5-11-21(37)12-6-18)34-28(25)35(29)20-9-7-19(8-10-20)26(39)14-13-22(38)17-36/h1-4,16,18-22,36-38H,5-15,17H2,(H,32,33)/t18?,19?,20?,21?,22-/m1/s1.
What are the key properties of (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one?
(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one has a molecular weight of 539.65 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one is sourced from PubChem (CID 148888789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).