8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione

C22H21ClF2N6O3 — CID 66812769

IUPAC8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
SMILESO=c1c2[nH]c(Cl)nc2n(CC2CCC2)c(=O)n1CCCc1nc(Cc2ccc(F)cc2F)no1
InChIInChI=1S/C22H21ClF2N6O3/c23-21-27-18-19(28-21)31(11-12-3-1-4-12)22(33)30(20(18)32)8-2-5-17-26-16(29-34-17)9-13-6-7-14(24)10-15(13)25/h6-7,10,12H,1-5,8-9,11H2,(H,27,28)
InChIKeyMWEZCMFRVZFIFF-UHFFFAOYSA-N
MW490.90 g/mol
LogP3.22
Rot. Bonds8

About 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione

8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione (PubChem CID 66812769) has the molecular formula C22H21ClF2N6O3 and a molecular weight of 490.90 g/mol. Its IUPAC name is 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
PubChem CID66812769
Molecular FormulaC22H21ClF2N6O3
Molecular Weight490.90 g/mol
Exact Mass490.13
IUPAC Name8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
SMILESO=c1c2[nH]c(Cl)nc2n(CC2CCC2)c(=O)n1CCCc1nc(Cc2ccc(F)cc2F)no1
InChIInChI=1S/C22H21ClF2N6O3/c23-21-27-18-19(28-21)31(11-12-3-1-4-12)22(33)30(20(18)32)8-2-5-17-26-16(29-34-17)9-13-6-7-14(24)10-15(13)25/h6-7,10,12H,1-5,8-9,11H2,(H,27,28)
InChIKeyMWEZCMFRVZFIFF-UHFFFAOYSA-N
XLogP3.22
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione (CID 66812769) is 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione is O=c1c2[nH]c(Cl)nc2n(CC2CCC2)c(=O)n1CCCc1nc(Cc2ccc(F)cc2F)no1.
What is the InChIKey of 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The InChIKey is MWEZCMFRVZFIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O3/c23-21-27-18-19(28-21)31(11-12-3-1-4-12)22(33)30(20(18)32)8-2-5-17-26-16(29-34-17)9-13-6-7-14(24)10-15(13)25/h6-7,10,12H,1-5,8-9,11H2,(H,27,28).
What are the key properties of 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione has a molecular weight of 490.90 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(cyclobutylmethyl)-1-[3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 66812769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).