5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C28H34ClN7O3 — CID 118558536

IUPAC5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(COCC3CCCCC3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H34ClN7O3/c1-17-7-9-18(10-8-17)14-36-22(16-38-15-19-5-3-2-4-6-19)31-25-24(36)23(20-11-21(29)13-30-12-20)32-26(33-25)27-34-35-28(37)39-27/h11-13,17-19H,2-10,14-16H2,1H3,(H,35,37)
InChIKeyRPZZLVURZKTWEN-UHFFFAOYSA-N
MW552.08 g/mol
LogP5.81
Rot. Bonds8

About 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 118558536) has the molecular formula C28H34ClN7O3 and a molecular weight of 552.08 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID118558536
Molecular FormulaC28H34ClN7O3
Molecular Weight552.08 g/mol
Exact Mass551.24
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(COCC3CCCCC3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H34ClN7O3/c1-17-7-9-18(10-8-17)14-36-22(16-38-15-19-5-3-2-4-6-19)31-25-24(36)23(20-11-21(29)13-30-12-20)32-26(33-25)27-34-35-28(37)39-27/h11-13,17-19H,2-10,14-16H2,1H3,(H,35,37)
InChIKeyRPZZLVURZKTWEN-UHFFFAOYSA-N
XLogP5.81
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 118558536) is 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(COCC3CCCCC3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is RPZZLVURZKTWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O3/c1-17-7-9-18(10-8-17)14-36-22(16-38-15-19-5-3-2-4-6-19)31-25-24(36)23(20-11-21(29)13-30-12-20)32-26(33-25)27-34-35-28(37)39-27/h11-13,17-19H,2-10,14-16H2,1H3,(H,35,37).
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 552.08 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-chloro-3-pyridinyl)-8-(cyclohexylmethoxymethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 118558536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).