2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C24H23F3N8 — CID 117079043

IUPAC2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCCCNc1nc(Nc2nc3ccccc3n2C)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N8/c1-3-12-28-20-19-21(35(14-29-19)13-15-8-10-16(11-9-15)24(25,26)27)32-22(31-20)33-23-30-17-6-4-5-7-18(17)34(23)2/h4-11,14H,3,12-13H2,1-2H3,(H2,28,30,31,32,33)
InChIKeyGAJGICMAZIDOJC-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.35
Rot. Bonds7

About 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117079043) has the molecular formula C24H23F3N8 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117079043
Molecular FormulaC24H23F3N8
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCCCNc1nc(Nc2nc3ccccc3n2C)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N8/c1-3-12-28-20-19-21(35(14-29-19)13-15-8-10-16(11-9-15)24(25,26)27)32-22(31-20)33-23-30-17-6-4-5-7-18(17)34(23)2/h4-11,14H,3,12-13H2,1-2H3,(H2,28,30,31,32,33)
InChIKeyGAJGICMAZIDOJC-UHFFFAOYSA-N
XLogP5.35
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117079043) is 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is CCCNc1nc(Nc2nc3ccccc3n2C)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is GAJGICMAZIDOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8/c1-3-12-28-20-19-21(35(14-29-19)13-15-8-10-16(11-9-15)24(25,26)27)32-22(31-20)33-23-30-17-6-4-5-7-18(17)34(23)2/h4-11,14H,3,12-13H2,1-2H3,(H2,28,30,31,32,33).
What are the key properties of 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 480.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117079043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).