9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine

C39H29F9N14 — CID 155249163

IUPAC9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine
SMILESCC(C)n1cnc2c(Nc3cc(CC(C)n4cnc5c(Nc6ccnc(C(F)(F)F)c6)nc(-c6cccc(C(F)(F)F)n6)nc54)nc(C(F)(F)F)c3)nc(-c3ccncc3)nc21
InChIInChI=1S/C39H29F9N14/c1-19(2)61-17-51-29-34(57-31(59-35(29)61)21-7-10-49-11-8-21)55-24-14-23(53-28(16-24)39(46,47)48)13-20(3)62-18-52-30-33(54-22-9-12-50-27(15-22)38(43,44)45)58-32(60-36(30)62)25-5-4-6-26(56-25)37(40,41)42/h4-12,14-20H,13H2,1-3H3,(H,50,54,58,60)(H,53,55,57,59)
InChIKeyQOLLIPOWDREISK-UHFFFAOYSA-N
MW864.74 g/mol
LogP9.81
Rot. Bonds10

About 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine

9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine (PubChem CID 155249163) has the molecular formula C39H29F9N14 and a molecular weight of 864.74 g/mol. Its IUPAC name is 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine.

Molecular Properties

Compound Name9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine
PubChem CID155249163
Molecular FormulaC39H29F9N14
Molecular Weight864.74 g/mol
Exact Mass864.26
IUPAC Name9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine
SMILESCC(C)n1cnc2c(Nc3cc(CC(C)n4cnc5c(Nc6ccnc(C(F)(F)F)c6)nc(-c6cccc(C(F)(F)F)n6)nc54)nc(C(F)(F)F)c3)nc(-c3ccncc3)nc21
InChIInChI=1S/C39H29F9N14/c1-19(2)61-17-51-29-34(57-31(59-35(29)61)21-7-10-49-11-8-21)55-24-14-23(53-28(16-24)39(46,47)48)13-20(3)62-18-52-30-33(54-22-9-12-50-27(15-22)38(43,44)45)58-32(60-36(30)62)25-5-4-6-26(56-25)37(40,41)42/h4-12,14-20H,13H2,1-3H3,(H,50,54,58,60)(H,53,55,57,59)
InChIKeyQOLLIPOWDREISK-UHFFFAOYSA-N
XLogP9.81
TPSA162.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.74
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Abemaciclib
CID 46220502
Ruserontinib
CID 54760385
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine
CID 135233366
(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo(1,2-a:4,5-c')dipyridin-7-amine
CID 15953860
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646631
9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
US11420970, Example 198
CID 156073186
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine?
The IUPAC name of 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine (CID 155249163) is 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine.
What is the SMILES notation for 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine?
The canonical SMILES for 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine is CC(C)n1cnc2c(Nc3cc(CC(C)n4cnc5c(Nc6ccnc(C(F)(F)F)c6)nc(-c6cccc(C(F)(F)F)n6)nc54)nc(C(F)(F)F)c3)nc(-c3ccncc3)nc21.
What is the InChIKey of 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine?
The InChIKey is QOLLIPOWDREISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F9N14/c1-19(2)61-17-51-29-34(57-31(59-35(29)61)21-7-10-49-11-8-21)55-24-14-23(53-28(16-24)39(46,47)48)13-20(3)62-18-52-30-33(54-22-9-12-50-27(15-22)38(43,44)45)58-32(60-36(30)62)25-5-4-6-26(56-25)37(40,41)42/h4-12,14-20H,13H2,1-3H3,(H,50,54,58,60)(H,53,55,57,59).
What are the key properties of 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine?
9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine has a molecular weight of 864.74 g/mol, XLogP of 9.81, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2-pyridin-4-yl-N-[2-(trifluoromethyl)-6-[2-[2-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]purin-9-yl]propyl]-4-pyridinyl]purin-6-amine is sourced from PubChem (CID 155249163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).