2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine

C37H26F6N12 — CID 155249098

IUPAC2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine
SMILESCC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(-c3cc(-c4cccc(Nc5nc(-c6ccccc6)nc6[nH]cnc56)c4)cc(C(F)(F)F)n3)nc21
InChIInChI=1S/C37H26F6N12/c1-19(2)55-18-47-29-34(49-24-11-12-44-26(16-24)36(38,39)40)53-31(54-35(29)55)25-14-22(15-27(50-25)37(41,42)43)21-9-6-10-23(13-21)48-33-28-32(46-17-45-28)51-30(52-33)20-7-4-3-5-8-20/h3-19H,1-2H3,(H,44,49,53,54)(H2,45,46,48,51,52)
InChIKeyRCJFUUCCTIJGPT-UHFFFAOYSA-N
MW752.69 g/mol
LogP9.39
Rot. Bonds8

About 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine

2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine (PubChem CID 155249098) has the molecular formula C37H26F6N12 and a molecular weight of 752.69 g/mol. Its IUPAC name is 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine.

Molecular Properties

Compound Name2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine
PubChem CID155249098
Molecular FormulaC37H26F6N12
Molecular Weight752.69 g/mol
Exact Mass752.23
IUPAC Name2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine
SMILESCC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(-c3cc(-c4cccc(Nc5nc(-c6ccccc6)nc6[nH]cnc56)c4)cc(C(F)(F)F)n3)nc21
InChIInChI=1S/C37H26F6N12/c1-19(2)55-18-47-29-34(49-24-11-12-44-26(16-24)36(38,39)40)53-31(54-35(29)55)25-14-22(15-27(50-25)37(41,42)43)21-9-6-10-23(13-21)48-33-28-32(46-17-45-28)51-30(52-33)20-7-4-3-5-8-20/h3-19H,1-2H3,(H,44,49,53,54)(H2,45,46,48,51,52)
InChIKeyRCJFUUCCTIJGPT-UHFFFAOYSA-N
XLogP9.39
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.69
LogP ≤ 59.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine?
The IUPAC name of 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine (CID 155249098) is 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine.
What is the SMILES notation for 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine?
The canonical SMILES for 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine is CC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(-c3cc(-c4cccc(Nc5nc(-c6ccccc6)nc6[nH]cnc56)c4)cc(C(F)(F)F)n3)nc21.
What is the InChIKey of 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine?
The InChIKey is RCJFUUCCTIJGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F6N12/c1-19(2)55-18-47-29-34(49-24-11-12-44-26(16-24)36(38,39)40)53-31(54-35(29)55)25-14-22(15-27(50-25)37(41,42)43)21-9-6-10-23(13-21)48-33-28-32(46-17-45-28)51-30(52-33)20-7-4-3-5-8-20/h3-19H,1-2H3,(H,44,49,53,54)(H2,45,46,48,51,52).
What are the key properties of 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine?
2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine has a molecular weight of 752.69 g/mol, XLogP of 9.39, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine is sourced from PubChem (CID 155249098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).