4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

C27H24F3N7O — CID 117082814

IUPAC4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NCc3cccnc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N7O/c28-27(29,30)21-7-3-19(4-8-21)16-37-17-34-23-24(32-13-11-18-5-9-22(38)10-6-18)35-26(36-25(23)37)33-15-20-2-1-12-31-14-20/h1-10,12,14,17,38H,11,13,15-16H2,(H2,32,33,35,36)
InChIKeyQWNLHABOWWTNKM-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.26
Rot. Bonds9

About 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (PubChem CID 117082814) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
PubChem CID117082814
Molecular FormulaC27H24F3N7O
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NCc3cccnc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N7O/c28-27(29,30)21-7-3-19(4-8-21)16-37-17-34-23-24(32-13-11-18-5-9-22(38)10-6-18)35-26(36-25(23)37)33-15-20-2-1-12-31-14-20/h1-10,12,14,17,38H,11,13,15-16H2,(H2,32,33,35,36)
InChIKeyQWNLHABOWWTNKM-UHFFFAOYSA-N
XLogP5.26
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol with MolForge

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Related Compounds

4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084997
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117083893
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595
1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
CID 117086225
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117079048
6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086459
2-N-pyrimidin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092623
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (CID 117082814) is 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(NCc3cccnc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The InChIKey is QWNLHABOWWTNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c28-27(29,30)21-7-3-19(4-8-21)16-37-17-34-23-24(32-13-11-18-5-9-22(38)10-6-18)35-26(36-25(23)37)33-15-20-2-1-12-31-14-20/h1-10,12,14,17,38H,11,13,15-16H2,(H2,32,33,35,36).
What are the key properties of 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol has a molecular weight of 519.53 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117082814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).