6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine

C18H17ClF3N5 — CID 118537728

IUPAC6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine
SMILESFC(F)(F)CN1CCC(c2ccc(-c3nc4ncnc(Cl)c4[nH]3)cc2)CC1
InChIInChI=1S/C18H17ClF3N5/c19-15-14-17(24-10-23-15)26-16(25-14)13-3-1-11(2-4-13)12-5-7-27(8-6-12)9-18(20,21)22/h1-4,10,12H,5-9H2,(H,23,24,25,26)
InChIKeyOCMZXNLTBHRGMC-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.41
Rot. Bonds3

About 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine

6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine (PubChem CID 118537728) has the molecular formula C18H17ClF3N5 and a molecular weight of 395.82 g/mol. Its IUPAC name is 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine.

Molecular Properties

Compound Name6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine
PubChem CID118537728
Molecular FormulaC18H17ClF3N5
Molecular Weight395.82 g/mol
Exact Mass395.11
IUPAC Name6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine
SMILESFC(F)(F)CN1CCC(c2ccc(-c3nc4ncnc(Cl)c4[nH]3)cc2)CC1
InChIInChI=1S/C18H17ClF3N5/c19-15-14-17(24-10-23-15)26-16(25-14)13-3-1-11(2-4-13)12-5-7-27(8-6-12)9-18(20,21)22/h1-4,10,12H,5-9H2,(H,23,24,25,26)
InChIKeyOCMZXNLTBHRGMC-UHFFFAOYSA-N
XLogP4.41
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine?
The IUPAC name of 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine (CID 118537728) is 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine.
What is the SMILES notation for 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine?
The canonical SMILES for 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine is FC(F)(F)CN1CCC(c2ccc(-c3nc4ncnc(Cl)c4[nH]3)cc2)CC1.
What is the InChIKey of 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine?
The InChIKey is OCMZXNLTBHRGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5/c19-15-14-17(24-10-23-15)26-16(25-14)13-3-1-11(2-4-13)12-5-7-27(8-6-12)9-18(20,21)22/h1-4,10,12H,5-9H2,(H,23,24,25,26).
What are the key properties of 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine?
6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine has a molecular weight of 395.82 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-7H-purine is sourced from PubChem (CID 118537728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).