5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C24H28ClN7O3 — CID 90323185

IUPAC5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N[C@H](C)CO)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C24H28ClN7O3/c1-13-6-8-15(9-7-13)11-32-19-18(16-4-3-5-17(25)10-16)27-21(22-30-31-24(34)35-22)28-20(19)29-23(32)26-14(2)12-33/h3-5,10,13-15,33H,6-9,11-12H2,1-2H3,(H,31,34)(H,26,27,28,29)/t13?,14-,15?/m1/s1
InChIKeyHDBORRKJFGBVFW-SHARSMKWSA-N
MW497.99 g/mol
LogP4.11
Rot. Bonds7

About 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90323185) has the molecular formula C24H28ClN7O3 and a molecular weight of 497.99 g/mol. Its IUPAC name is 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90323185
Molecular FormulaC24H28ClN7O3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Name5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N[C@H](C)CO)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C24H28ClN7O3/c1-13-6-8-15(9-7-13)11-32-19-18(16-4-3-5-17(25)10-16)27-21(22-30-31-24(34)35-22)28-20(19)29-23(32)26-14(2)12-33/h3-5,10,13-15,33H,6-9,11-12H2,1-2H3,(H,31,34)(H,26,27,28,29)/t13?,14-,15?/m1/s1
InChIKeyHDBORRKJFGBVFW-SHARSMKWSA-N
XLogP4.11
TPSA134.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90323185) is 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N[C@H](C)CO)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is HDBORRKJFGBVFW-SHARSMKWSA-N. The full InChI is InChI=1S/C24H28ClN7O3/c1-13-6-8-15(9-7-13)11-32-19-18(16-4-3-5-17(25)10-16)27-21(22-30-31-24(34)35-22)28-20(19)29-23(32)26-14(2)12-33/h3-5,10,13-15,33H,6-9,11-12H2,1-2H3,(H,31,34)(H,26,27,28,29)/t13?,14-,15?/m1/s1.
What are the key properties of 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 497.99 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-chlorophenyl)-8-[[(2R)-1-hydroxypropan-2-yl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90323185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).