5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C28H26ClFN8O3 — CID 90319369

IUPAC5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C3(F)CCOc4cccnc43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H26ClFN8O3/c1-15-4-6-16(7-5-15)14-38-21-20(17-11-18(29)13-31-12-17)33-24(25-36-37-27(39)41-25)34-23(21)35-26(38)28(30)8-10-40-19-3-2-9-32-22(19)28/h2-3,9,11-13,15-16H,4-8,10,14H2,1H3,(H,37,39)
InChIKeyPWTSHAVLSILHIT-UHFFFAOYSA-N
MW577.02 g/mol
LogP5.10
Rot. Bonds5

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

5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319369) has the molecular formula C28H26ClFN8O3 and a molecular weight of 577.02 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-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-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319369
Molecular FormulaC28H26ClFN8O3
Molecular Weight577.02 g/mol
Exact Mass576.18
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C3(F)CCOc4cccnc43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H26ClFN8O3/c1-15-4-6-16(7-5-15)14-38-21-20(17-11-18(29)13-31-12-17)33-24(25-36-37-27(39)41-25)34-23(21)35-26(38)28(30)8-10-40-19-3-2-9-32-22(19)28/h2-3,9,11-13,15-16H,4-8,10,14H2,1H3,(H,37,39)
InChIKeyPWTSHAVLSILHIT-UHFFFAOYSA-N
XLogP5.10
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.02
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-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-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-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-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319369) is 5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-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-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-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-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(C3(F)CCOc4cccnc43)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is PWTSHAVLSILHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN8O3/c1-15-4-6-16(7-5-15)14-38-21-20(17-11-18(29)13-31-12-17)33-24(25-36-37-27(39)41-25)34-23(21)35-26(38)28(30)8-10-40-19-3-2-9-32-22(19)28/h2-3,9,11-13,15-16H,4-8,10,14H2,1H3,(H,37,39).
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(5-chloro-3-pyridinyl)-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 577.02 g/mol, XLogP of 5.10, 5 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-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).