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

C31H33ClN8O4 — CID 90319691

IUPAC5-[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
SMILESCOc1ncc(Cl)cc1-c1nc(-c2n[nH]c(=O)o2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c12
InChIInChI=1S/C31H33ClN8O4/c1-18-8-10-19(11-9-18)16-40-25-24(22-14-21(32)15-33-28(22)42-2)34-27(29-37-38-31(41)44-29)35-26(25)36-30(40)39-12-13-43-17-23(39)20-6-4-3-5-7-20/h3-7,14-15,18-19,23H,8-13,16-17H2,1-2H3,(H,38,41)/t18?,19?,23-/m0/s1
InChIKeyOBGHFEJURFIFGJ-XWEVFREBSA-N
MW617.11 g/mol
LogP5.30
Rot. Bonds7

About 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

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 (PubChem CID 90319691) has the molecular formula C31H33ClN8O4 and a molecular weight of 617.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID90319691
Molecular FormulaC31H33ClN8O4
Molecular Weight617.11 g/mol
Exact Mass616.23
IUPAC Name5-[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
SMILESCOc1ncc(Cl)cc1-c1nc(-c2n[nH]c(=O)o2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c12
InChIInChI=1S/C31H33ClN8O4/c1-18-8-10-19(11-9-18)16-40-25-24(22-14-21(32)15-33-28(22)42-2)34-27(29-37-38-31(41)44-29)35-26(25)36-30(40)39-12-13-43-17-23(39)20-6-4-3-5-7-20/h3-7,14-15,18-19,23H,8-13,16-17H2,1-2H3,(H,38,41)/t18?,19?,23-/m0/s1
InChIKeyOBGHFEJURFIFGJ-XWEVFREBSA-N
XLogP5.30
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.11
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(Cl)cc1-c1nc(-c2n[nH]c(=O)o2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c12.
What is the InChIKey of 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?
The InChIKey is OBGHFEJURFIFGJ-XWEVFREBSA-N. The full InChI is InChI=1S/C31H33ClN8O4/c1-18-8-10-19(11-9-18)16-40-25-24(22-14-21(32)15-33-28(22)42-2)34-27(29-37-38-31(41)44-29)35-26(25)36-30(40)39-12-13-43-17-23(39)20-6-4-3-5-7-20/h3-7,14-15,18-19,23H,8-13,16-17H2,1-2H3,(H,38,41)/t18?,19?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 617.11 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90319691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).