6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine

C23H18F3N5 — CID 139052465

IUPAC6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine
SMILESCCCn1cnc2c(-n3ccc4ccccc43)nc(-c3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C23H18F3N5/c1-2-12-30-14-27-19-21(30)28-20(16-7-9-17(10-8-16)23(24,25)26)29-22(19)31-13-11-15-5-3-4-6-18(15)31/h3-11,13-14H,2,12H2,1H3
InChIKeyLAHWZCHNCDZQTC-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.87
Rot. Bonds4

About 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine

6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine (PubChem CID 139052465) has the molecular formula C23H18F3N5 and a molecular weight of 421.43 g/mol. Its IUPAC name is 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine.

Molecular Properties

Compound Name6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine
PubChem CID139052465
Molecular FormulaC23H18F3N5
Molecular Weight421.43 g/mol
Exact Mass421.15
IUPAC Name6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine
SMILESCCCn1cnc2c(-n3ccc4ccccc43)nc(-c3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C23H18F3N5/c1-2-12-30-14-27-19-21(30)28-20(16-7-9-17(10-8-16)23(24,25)26)29-22(19)31-13-11-15-5-3-4-6-18(15)31/h3-11,13-14H,2,12H2,1H3
InChIKeyLAHWZCHNCDZQTC-UHFFFAOYSA-N
XLogP5.87
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine?
The IUPAC name of 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine (CID 139052465) is 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine.
What is the SMILES notation for 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine?
The canonical SMILES for 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine is CCCn1cnc2c(-n3ccc4ccccc43)nc(-c3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine?
The InChIKey is LAHWZCHNCDZQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5/c1-2-12-30-14-27-19-21(30)28-20(16-7-9-17(10-8-16)23(24,25)26)29-22(19)31-13-11-15-5-3-4-6-18(15)31/h3-11,13-14H,2,12H2,1H3.
What are the key properties of 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine?
6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine has a molecular weight of 421.43 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-indol-1-yl-9-propyl-2-[4-(trifluoromethyl)phenyl]purine is sourced from PubChem (CID 139052465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).