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

C31H33ClN8O3 — CID 90319422

IUPAC5-[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
SMILESCC1CCC(C(C)n2c(N3CCOCC3c3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H33ClN8O3/c1-18-8-10-20(11-9-18)19(2)40-26-25(22-14-23(32)16-33-15-22)34-28(29-37-38-31(41)43-29)35-27(26)36-30(40)39-12-13-42-17-24(39)21-6-4-3-5-7-21/h3-7,14-16,18-20,24H,8-13,17H2,1-2H3,(H,38,41)
InChIKeyDISYGHRPFVPFJP-UHFFFAOYSA-N
MW601.11 g/mol
LogP5.85
Rot. Bonds6

About 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

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 (PubChem CID 90319422) has the molecular formula C31H33ClN8O3 and a molecular weight of 601.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID90319422
Molecular FormulaC31H33ClN8O3
Molecular Weight601.11 g/mol
Exact Mass600.24
IUPAC Name5-[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
SMILESCC1CCC(C(C)n2c(N3CCOCC3c3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H33ClN8O3/c1-18-8-10-20(11-9-18)19(2)40-26-25(22-14-23(32)16-33-15-22)34-28(29-37-38-31(41)43-29)35-27(26)36-30(40)39-12-13-42-17-24(39)21-6-4-3-5-7-21/h3-7,14-16,18-20,24H,8-13,17H2,1-2H3,(H,38,41)
InChIKeyDISYGHRPFVPFJP-UHFFFAOYSA-N
XLogP5.85
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(C(C)n2c(N3CCOCC3c3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 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?
The InChIKey is DISYGHRPFVPFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O3/c1-18-8-10-20(11-9-18)19(2)40-26-25(22-14-23(32)16-33-15-22)34-28(29-37-38-31(41)43-29)35-27(26)36-30(40)39-12-13-42-17-24(39)21-6-4-3-5-7-21/h3-7,14-16,18-20,24H,8-13,17H2,1-2H3,(H,38,41).
What are the key properties of 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?
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 has a molecular weight of 601.11 g/mol, XLogP of 5.85, 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)-7-[1-(4-methylcyclohexyl)ethyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).