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

C30H31ClN8O4 — CID 90320167

IUPAC5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(Oc4ccc(Cl)cn4)c32)CC1
InChIInChI=1S/C30H31ClN8O4/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(28-36-37-30(40)43-28)34-27(24)42-23-12-11-21(31)15-32-23/h2-6,11-12,15,18-19,22H,7-10,13-14,16-17H2,1H3,(H,37,40)
InChIKeyZVHQNNFJIKCTNS-UHFFFAOYSA-N
MW603.08 g/mol
LogP5.41
Rot. Bonds7

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

5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90320167) has the molecular formula C30H31ClN8O4 and a molecular weight of 603.08 g/mol. Its IUPAC name is 5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90320167
Molecular FormulaC30H31ClN8O4
Molecular Weight603.08 g/mol
Exact Mass602.22
IUPAC Name5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(Oc4ccc(Cl)cn4)c32)CC1
InChIInChI=1S/C30H31ClN8O4/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(28-36-37-30(40)43-28)34-27(24)42-23-12-11-21(31)15-32-23/h2-6,11-12,15,18-19,22H,7-10,13-14,16-17H2,1H3,(H,37,40)
InChIKeyZVHQNNFJIKCTNS-UHFFFAOYSA-N
XLogP5.41
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)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-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90320167) is 5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(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-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(Oc4ccc(Cl)cn4)c32)CC1.
What is the InChIKey of 5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ZVHQNNFJIKCTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O4/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(28-36-37-30(40)43-28)34-27(24)42-23-12-11-21(31)15-32-23/h2-6,11-12,15,18-19,22H,7-10,13-14,16-17H2,1H3,(H,37,40).
What are the key properties of 5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-[(5-chloro-2-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 603.08 g/mol, XLogP of 5.41, 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-pyridinyl)oxy]-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90320167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).