2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C26H25F3N8O3 — CID 117091362

IUPAC2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3ccnn3C)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C26H25F3N8O3/c1-36-20(9-10-31-36)33-25-34-23(32-17-11-18(38-2)22(40-4)19(12-17)39-3)21-24(35-25)37(14-30-21)13-15-5-7-16(8-6-15)26(27,28)29/h5-12,14H,13H2,1-4H3,(H2,32,33,34,35)
InChIKeyJIKJAMYEEGHBHM-UHFFFAOYSA-N
MW554.53 g/mol
LogP5.14
Rot. Bonds9

About 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117091362) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117091362
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3ccnn3C)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C26H25F3N8O3/c1-36-20(9-10-31-36)33-25-34-23(32-17-11-18(38-2)22(40-4)19(12-17)39-3)21-24(35-25)37(14-30-21)13-15-5-7-16(8-6-15)26(27,28)29/h5-12,14H,13H2,1-4H3,(H2,32,33,34,35)
InChIKeyJIKJAMYEEGHBHM-UHFFFAOYSA-N
XLogP5.14
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117091362) is 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(Nc3ccnn3C)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is JIKJAMYEEGHBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c1-36-20(9-10-31-36)33-25-34-23(32-17-11-18(38-2)22(40-4)19(12-17)39-3)21-24(35-25)37(14-30-21)13-15-5-7-16(8-6-15)26(27,28)29/h5-12,14H,13H2,1-4H3,(H2,32,33,34,35).
What are the key properties of 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 554.53 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylpyrazol-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117091362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).