6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine

C21H21ClF2N4O — CID 10112764

IUPAC6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(OC(F)F)cc3Cl)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C21H21ClF2N4O/c1-2-16-27-18-17(14-8-7-13(9-15(14)22)29-21(23)24)25-10-26-20(18)28(16)19(11-3-4-11)12-5-6-12/h7-12,19,21H,2-6H2,1H3
InChIKeyAOOJZUMBZKIOPH-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.67
Rot. Bonds7

About 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine

6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine (PubChem CID 10112764) has the molecular formula C21H21ClF2N4O and a molecular weight of 418.88 g/mol. Its IUPAC name is 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine.

Molecular Properties

Compound Name6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
PubChem CID10112764
Molecular FormulaC21H21ClF2N4O
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
SMILESCCc1nc2c(-c3ccc(OC(F)F)cc3Cl)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C21H21ClF2N4O/c1-2-16-27-18-17(14-8-7-13(9-15(14)22)29-21(23)24)25-10-26-20(18)28(16)19(11-3-4-11)12-5-6-12/h7-12,19,21H,2-6H2,1H3
InChIKeyAOOJZUMBZKIOPH-UHFFFAOYSA-N
XLogP5.67
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine?
The IUPAC name of 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine (CID 10112764) is 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine.
What is the SMILES notation for 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine?
The canonical SMILES for 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine is CCc1nc2c(-c3ccc(OC(F)F)cc3Cl)ncnc2n1C(C1CC1)C1CC1.
What is the InChIKey of 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine?
The InChIKey is AOOJZUMBZKIOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O/c1-2-16-27-18-17(14-8-7-13(9-15(14)22)29-21(23)24)25-10-26-20(18)28(16)19(11-3-4-11)12-5-6-12/h7-12,19,21H,2-6H2,1H3.
What are the key properties of 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine?
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine has a molecular weight of 418.88 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine is sourced from PubChem (CID 10112764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).