4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride

C29H42Cl3F3N8 — CID 18403424

IUPAC4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NC1CCC(Nc2nc(C3CCC(NC4CCCCN4Cc4cccc(C(F)(F)F)c4)C3)c3[nH]cnc3n2)CC1
InChIInChI=1S/C29H39F3N8.3ClH/c30-29(31,32)20-5-3-4-18(14-20)16-40-13-2-1-6-24(40)36-23-10-7-19(15-23)25-26-27(35-17-34-26)39-28(38-25)37-22-11-8-21(33)9-12-22;;;/h3-5,14,17,19,21-24,36H,1-2,6-13,15-16,33H2,(H2,34,35,37,38,39);3*1H
InChIKeyUYIJYNBICQTZJY-UHFFFAOYSA-N
MW666.06 g/mol
LogP6.56
Rot. Bonds7

About 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride

4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride (PubChem CID 18403424) has the molecular formula C29H42Cl3F3N8 and a molecular weight of 666.06 g/mol. Its IUPAC name is 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride.

Molecular Properties

Compound Name4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride
PubChem CID18403424
Molecular FormulaC29H42Cl3F3N8
Molecular Weight666.06 g/mol
Exact Mass664.26
IUPAC Name4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NC1CCC(Nc2nc(C3CCC(NC4CCCCN4Cc4cccc(C(F)(F)F)c4)C3)c3[nH]cnc3n2)CC1
InChIInChI=1S/C29H39F3N8.3ClH/c30-29(31,32)20-5-3-4-18(14-20)16-40-13-2-1-6-24(40)36-23-10-7-19(15-23)25-26-27(35-17-34-26)39-28(38-25)37-22-11-8-21(33)9-12-22;;;/h3-5,14,17,19,21-24,36H,1-2,6-13,15-16,33H2,(H2,34,35,37,38,39);3*1H
InChIKeyUYIJYNBICQTZJY-UHFFFAOYSA-N
XLogP6.56
TPSA107.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.06
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride with MolForge

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Related Compounds

2-N-(4-aminocyclohexyl)-6-N-cyclopentyl-7H-purine-2,6-diamine
CID 141001606
2-N-(4-aminocyclohexyl)-6-N-phenyl-7H-purine-2,6-diamine;dihydrochloride
CID 22149693
2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride
CID 159115587
4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine
CID 10026989
2-[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]acetamide
CID 52813145
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 57446055
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
2-N-cycloheptyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899975
6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155517706
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea
CID 177164679
6-N-(2-phenylethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155555496

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride?
The IUPAC name of 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride (CID 18403424) is 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride.
What is the SMILES notation for 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride?
The canonical SMILES for 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride is Cl.Cl.Cl.NC1CCC(Nc2nc(C3CCC(NC4CCCCN4Cc4cccc(C(F)(F)F)c4)C3)c3[nH]cnc3n2)CC1.
What is the InChIKey of 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride?
The InChIKey is UYIJYNBICQTZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N8.3ClH/c30-29(31,32)20-5-3-4-18(14-20)16-40-13-2-1-6-24(40)36-23-10-7-19(15-23)25-26-27(35-17-34-26)39-28(38-25)37-22-11-8-21(33)9-12-22;;;/h3-5,14,17,19,21-24,36H,1-2,6-13,15-16,33H2,(H2,34,35,37,38,39);3*1H.
What are the key properties of 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride?
4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride has a molecular weight of 666.06 g/mol, XLogP of 6.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride is sourced from PubChem (CID 18403424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).