4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine

C31H35ClN8O2 — CID 118558606

IUPAC4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine
SMILESCC1CCC(C(C)n2c(N3CCOCC3c3ccccc3)nc3nc(C4=NNCO4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H35ClN8O2/c1-19-8-10-21(11-9-19)20(2)40-27-26(23-14-24(32)16-33-15-23)35-29(30-38-34-18-42-30)36-28(27)37-31(40)39-12-13-41-17-25(39)22-6-4-3-5-7-22/h3-7,14-16,19-21,25,34H,8-13,17-18H2,1-2H3
InChIKeyDDBHMDACNUUNLJ-UHFFFAOYSA-N
MW587.13 g/mol
LogP5.75
Rot. Bonds6

About 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine

4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine (PubChem CID 118558606) has the molecular formula C31H35ClN8O2 and a molecular weight of 587.13 g/mol. Its IUPAC name is 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine.

Molecular Properties

Compound Name4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine
PubChem CID118558606
Molecular FormulaC31H35ClN8O2
Molecular Weight587.13 g/mol
Exact Mass586.26
IUPAC Name4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine
SMILESCC1CCC(C(C)n2c(N3CCOCC3c3ccccc3)nc3nc(C4=NNCO4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H35ClN8O2/c1-19-8-10-21(11-9-19)20(2)40-27-26(23-14-24(32)16-33-15-23)35-29(30-38-34-18-42-30)36-28(27)37-31(40)39-12-13-41-17-25(39)22-6-4-3-5-7-22/h3-7,14-16,19-21,25,34H,8-13,17-18H2,1-2H3
InChIKeyDDBHMDACNUUNLJ-UHFFFAOYSA-N
XLogP5.75
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.13
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine with MolForge

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Related Compounds

5-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319422
4-(5-chloro-3-pyridinyl)-N-methyl-3-[(4-methylcyclohexyl)methyl]-2-(3-phenylmorpholin-4-yl)imidazo[4,5-c]pyridine-6-carboxamide
CID 123588696
3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632506
3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819526
5-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319691
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632445
4-[4,6-dichloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
CID 123411495
3-[4-(5-chloro-3-pyridinyl)-2-[(4R)-4-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136506775
3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137100657
3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684144
3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137133821

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine?
The IUPAC name of 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine (CID 118558606) is 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine.
What is the SMILES notation for 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine?
The canonical SMILES for 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine is CC1CCC(C(C)n2c(N3CCOCC3c3ccccc3)nc3nc(C4=NNCO4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine?
The InChIKey is DDBHMDACNUUNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN8O2/c1-19-8-10-21(11-9-19)20(2)40-27-26(23-14-24(32)16-33-15-23)35-29(30-38-34-18-42-30)36-28(27)37-31(40)39-12-13-41-17-25(39)22-6-4-3-5-7-22/h3-7,14-16,19-21,25,34H,8-13,17-18H2,1-2H3.
What are the key properties of 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine?
4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine has a molecular weight of 587.13 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-chloro-3-pyridinyl)-2-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7-[1-(4-methylcyclohexyl)ethyl]purin-8-yl]-3-phenylmorpholine is sourced from PubChem (CID 118558606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).