3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C30H33ClN8O4 — CID 134819728

IUPAC3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(Oc4ccc(Cl)cn4)c32)CC1
InChIInChI=1S/C30H33ClN8O4/c1-18-7-9-19(10-8-18)16-39-24-25(35-29(39)38-13-14-41-17-22(38)20-5-3-2-4-6-20)33-26(27-36-30(40)43-37-27)34-28(24)42-23-12-11-21(31)15-32-23/h2-6,11-12,15,18-19,22,27,37H,7-10,13-14,16-17H2,1H3,(H,36,40)/t18?,19?,22-,27?/m0/s1
InChIKeyRITRYXQUASJYPF-UCYZPYSOSA-N
MW605.10 g/mol
LogP5.31
Rot. Bonds7

About 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819728) has the molecular formula C30H33ClN8O4 and a molecular weight of 605.10 g/mol. Its IUPAC name is 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819728
Molecular FormulaC30H33ClN8O4
Molecular Weight605.10 g/mol
Exact Mass604.23
IUPAC Name3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(Oc4ccc(Cl)cn4)c32)CC1
InChIInChI=1S/C30H33ClN8O4/c1-18-7-9-19(10-8-18)16-39-24-25(35-29(39)38-13-14-41-17-22(38)20-5-3-2-4-6-20)33-26(27-36-30(40)43-37-27)34-28(24)42-23-12-11-21(31)15-32-23/h2-6,11-12,15,18-19,22,27,37H,7-10,13-14,16-17H2,1H3,(H,36,40)/t18?,19?,22-,27?/m0/s1
InChIKeyRITRYXQUASJYPF-UCYZPYSOSA-N
XLogP5.31
TPSA128.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.10
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819728) is 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(Oc4ccc(Cl)cn4)c32)CC1.
What is the InChIKey of 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is RITRYXQUASJYPF-UCYZPYSOSA-N. The full InChI is InChI=1S/C30H33ClN8O4/c1-18-7-9-19(10-8-18)16-39-24-25(35-29(39)38-13-14-41-17-22(38)20-5-3-2-4-6-20)33-26(27-36-30(40)43-37-27)34-28(24)42-23-12-11-21(31)15-32-23/h2-6,11-12,15,18-19,22,27,37H,7-10,13-14,16-17H2,1H3,(H,36,40)/t18?,19?,22-,27?/m0/s1.
What are the key properties of 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 605.10 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).