9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene

C23H23F4N7 — CID 156707193

IUPAC9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene
SMILESNc1ncnc2c1ncn2Cc1c(N2CCC(N)C2)ccc(F)c1C(F)(F)F.c1ccccc1
InChIInChI=1S/C17H17F4N7.C6H6/c18-11-1-2-12(27-4-3-9(22)5-27)10(13(11)17(19,20)21)6-28-8-26-14-15(23)24-7-25-16(14)28;1-2-4-6-5-3-1/h1-2,7-9H,3-6,22H2,(H2,23,24,25);1-6H
InChIKeySCJLIRLREJBMAF-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.84
Rot. Bonds3

About 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene

9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene (PubChem CID 156707193) has the molecular formula C23H23F4N7 and a molecular weight of 473.48 g/mol. Its IUPAC name is 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene.

Molecular Properties

Compound Name9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene
PubChem CID156707193
Molecular FormulaC23H23F4N7
Molecular Weight473.48 g/mol
Exact Mass473.20
IUPAC Name9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene
SMILESNc1ncnc2c1ncn2Cc1c(N2CCC(N)C2)ccc(F)c1C(F)(F)F.c1ccccc1
InChIInChI=1S/C17H17F4N7.C6H6/c18-11-1-2-12(27-4-3-9(22)5-27)10(13(11)17(19,20)21)6-28-8-26-14-15(23)24-7-25-16(14)28;1-2-4-6-5-3-1/h1-2,7-9H,3-6,22H2,(H2,23,24,25);1-6H
InChIKeySCJLIRLREJBMAF-UHFFFAOYSA-N
XLogP3.84
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene 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

9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine
CID 156707224
9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
CID 156707213
9-[[3-(3-aminopiperidin-1-yl)-4-pyridinyl]methyl]purin-6-amine
CID 175788389
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine
CID 11078416
3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236913
9-[(2,6-difluorophenyl)methyl]purine-2,6-diamine
CID 54053692
9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine
CID 55215661
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 169083456
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
9-[[5-[(3R)-3-amino-3-methylpiperidin-1-yl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
CID 167180587

Frequently Asked Questions

What is the IUPAC name of 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene?
The IUPAC name of 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene (CID 156707193) is 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene.
What is the SMILES notation for 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene?
The canonical SMILES for 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene is Nc1ncnc2c1ncn2Cc1c(N2CCC(N)C2)ccc(F)c1C(F)(F)F.c1ccccc1.
What is the InChIKey of 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene?
The InChIKey is SCJLIRLREJBMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N7.C6H6/c18-11-1-2-12(27-4-3-9(22)5-27)10(13(11)17(19,20)21)6-28-8-26-14-15(23)24-7-25-16(14)28;1-2-4-6-5-3-1/h1-2,7-9H,3-6,22H2,(H2,23,24,25);1-6H.
What are the key properties of 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene?
9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene has a molecular weight of 473.48 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene is sourced from PubChem (CID 156707193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).