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

C25H28ClFN8O3 — CID 90319558

IUPAC5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3CF)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C25H28ClFN8O3/c1-14-2-4-15(5-3-14)12-35-20-19(16-8-17(26)11-28-10-16)29-22(23-32-33-25(36)38-23)30-21(20)31-24(35)34-6-7-37-13-18(34)9-27/h8,10-11,14-15,18H,2-7,9,12-13H2,1H3,(H,33,36)/t14?,15?,18-/m1/s1
InChIKeyJBFYWIZNRHVHCW-JTTJXQCZSA-N
MW543.00 g/mol
LogP3.89
Rot. Bonds6

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

5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319558) has the molecular formula C25H28ClFN8O3 and a molecular weight of 543.00 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319558
Molecular FormulaC25H28ClFN8O3
Molecular Weight543.00 g/mol
Exact Mass542.20
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3CF)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C25H28ClFN8O3/c1-14-2-4-15(5-3-14)12-35-20-19(16-8-17(26)11-28-10-16)29-22(23-32-33-25(36)38-23)30-21(20)31-24(35)34-6-7-37-13-18(34)9-27/h8,10-11,14-15,18H,2-7,9,12-13H2,1H3,(H,33,36)/t14?,15?,18-/m1/s1
InChIKeyJBFYWIZNRHVHCW-JTTJXQCZSA-N
XLogP3.89
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.00
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-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-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-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-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319558) is 5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-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-[(3S)-3-(fluoromethyl)morpholin-4-yl]-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-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCOC[C@H]3CF)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is JBFYWIZNRHVHCW-JTTJXQCZSA-N. The full InChI is InChI=1S/C25H28ClFN8O3/c1-14-2-4-15(5-3-14)12-35-20-19(16-8-17(26)11-28-10-16)29-22(23-32-33-25(36)38-23)30-21(20)31-24(35)34-6-7-37-13-18(34)9-27/h8,10-11,14-15,18H,2-7,9,12-13H2,1H3,(H,33,36)/t14?,15?,18-/m1/s1.
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 543.00 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-chloro-3-pyridinyl)-8-[(3S)-3-(fluoromethyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).