6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine

C21H19ClF2N4O — CID 10273426

IUPAC6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine
SMILESCC#CC(C1CC1)n1c(CC)nc2c(-c3ccc(OC(F)F)cc3Cl)ncnc21
InChIInChI=1S/C21H19ClF2N4O/c1-3-5-16(12-6-7-12)28-17(4-2)27-19-18(25-11-26-20(19)28)14-9-8-13(10-15(14)22)29-21(23)24/h8-12,16,21H,4,6-7H2,1-2H3
InChIKeyVYXLXKLDZRCSLJ-UHFFFAOYSA-N
MW416.86 g/mol
LogP5.28
Rot. Bonds6

About 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine

6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine (PubChem CID 10273426) has the molecular formula C21H19ClF2N4O and a molecular weight of 416.86 g/mol. Its IUPAC name is 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine.

Molecular Properties

Compound Name6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine
PubChem CID10273426
Molecular FormulaC21H19ClF2N4O
Molecular Weight416.86 g/mol
Exact Mass416.12
IUPAC Name6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine
SMILESCC#CC(C1CC1)n1c(CC)nc2c(-c3ccc(OC(F)F)cc3Cl)ncnc21
InChIInChI=1S/C21H19ClF2N4O/c1-3-5-16(12-6-7-12)28-17(4-2)27-19-18(25-11-26-20(19)28)14-9-8-13(10-15(14)22)29-21(23)24/h8-12,16,21H,4,6-7H2,1-2H3
InChIKeyVYXLXKLDZRCSLJ-UHFFFAOYSA-N
XLogP5.28
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine?
The IUPAC name of 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine (CID 10273426) is 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine.
What is the SMILES notation for 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine?
The canonical SMILES for 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine is CC#CC(C1CC1)n1c(CC)nc2c(-c3ccc(OC(F)F)cc3Cl)ncnc21.
What is the InChIKey of 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine?
The InChIKey is VYXLXKLDZRCSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O/c1-3-5-16(12-6-7-12)28-17(4-2)27-19-18(25-11-26-20(19)28)14-9-8-13(10-15(14)22)29-21(23)24/h8-12,16,21H,4,6-7H2,1-2H3.
What are the key properties of 6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine?
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine has a molecular weight of 416.86 g/mol, XLogP of 5.28, 6 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-(1-cyclopropylbut-2-ynyl)-8-ethylpurine is sourced from PubChem (CID 10273426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).