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

C30H30ClFN8O3 — CID 90319313

IUPAC5-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C30H30ClFN8O3/c1-17-6-8-18(9-7-17)15-40-25-24(19-12-20(31)14-33-13-19)34-27(28-37-38-30(41)43-28)35-26(25)36-29(40)39-10-11-42-16-23(39)21-4-2-3-5-22(21)32/h2-5,12-14,17-18,23H,6-11,15-16H2,1H3,(H,38,41)/t17?,18?,23-/m0/s1
InChIKeyDTYALZUJQWKTIE-KXXGJQBSSA-N
MW605.07 g/mol
LogP5.43
Rot. Bonds6

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

5-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319313) has the molecular formula C30H30ClFN8O3 and a molecular weight of 605.07 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)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-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319313
Molecular FormulaC30H30ClFN8O3
Molecular Weight605.07 g/mol
Exact Mass604.21
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C30H30ClFN8O3/c1-17-6-8-18(9-7-17)15-40-25-24(19-12-20(31)14-33-13-19)34-27(28-37-38-30(41)43-28)35-26(25)36-29(40)39-10-11-42-16-23(39)21-4-2-3-5-22(21)32/h2-5,12-14,17-18,23H,6-11,15-16H2,1H3,(H,38,41)/t17?,18?,23-/m0/s1
InChIKeyDTYALZUJQWKTIE-KXXGJQBSSA-N
XLogP5.43
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]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)-8-[(3R)-3-(2-fluorophenyl)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-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319313) is 5-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)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-[(3R)-3-(2-fluorophenyl)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-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is DTYALZUJQWKTIE-KXXGJQBSSA-N. The full InChI is InChI=1S/C30H30ClFN8O3/c1-17-6-8-18(9-7-17)15-40-25-24(19-12-20(31)14-33-13-19)34-27(28-37-38-30(41)43-28)35-26(25)36-29(40)39-10-11-42-16-23(39)21-4-2-3-5-22(21)32/h2-5,12-14,17-18,23H,6-11,15-16H2,1H3,(H,38,41)/t17?,18?,23-/m0/s1.
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(5-chloro-3-pyridinyl)-8-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 605.07 g/mol, XLogP of 5.43, 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-[(3R)-3-(2-fluorophenyl)morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).