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

C25H22F3N7 — CID 117091616

IUPAC6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCCCNc1nc(Nc2ccc3ncccc3c2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N7/c1-2-11-30-22-21-23(35(15-31-21)14-16-5-7-18(8-6-16)25(26,27)28)34-24(33-22)32-19-9-10-20-17(13-19)4-3-12-29-20/h3-10,12-13,15H,2,11,14H2,1H3,(H2,30,32,33,34)
InChIKeyMWYIQWUGUHOTQX-UHFFFAOYSA-N
MW477.49 g/mol
LogP6.01
Rot. Bonds7

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

6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117091616) has the molecular formula C25H22F3N7 and a molecular weight of 477.49 g/mol. Its IUPAC name is 6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117091616
Molecular FormulaC25H22F3N7
Molecular Weight477.49 g/mol
Exact Mass477.19
IUPAC Name6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCCCNc1nc(Nc2ccc3ncccc3c2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F3N7/c1-2-11-30-22-21-23(35(15-31-21)14-16-5-7-18(8-6-16)25(26,27)28)34-24(33-22)32-19-9-10-20-17(13-19)4-3-12-29-20/h3-10,12-13,15H,2,11,14H2,1H3,(H2,30,32,33,34)
InChIKeyMWYIQWUGUHOTQX-UHFFFAOYSA-N
XLogP6.01
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117091616) is 6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is CCCNc1nc(Nc2ccc3ncccc3c2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is MWYIQWUGUHOTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7/c1-2-11-30-22-21-23(35(15-31-21)14-16-5-7-18(8-6-16)25(26,27)28)34-24(33-22)32-19-9-10-20-17(13-19)4-3-12-29-20/h3-10,12-13,15H,2,11,14H2,1H3,(H2,30,32,33,34).
What are the key properties of 6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 477.49 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117091616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).