3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide

C21H22F2N8O3 — CID 174236913

IUPAC3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESNc1ncnc2c1ncn2Cc1c(N2CCC(N)(C(=O)NC3CC3)C2)ccc2c1OC(F)(F)O2
InChIInChI=1S/C21H22F2N8O3/c22-21(23)33-14-4-3-13(30-6-5-20(25,8-30)19(32)29-11-1-2-11)12(16(14)34-21)7-31-10-28-15-17(24)26-9-27-18(15)31/h3-4,9-11H,1-2,5-8,25H2,(H,29,32)(H2,24,26,27)
InChIKeyJJEPWCIHZJKGRO-UHFFFAOYSA-N
MW472.46 g/mol
LogP0.96
Rot. Bonds5

About 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide

3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide (PubChem CID 174236913) has the molecular formula C21H22F2N8O3 and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide
PubChem CID174236913
Molecular FormulaC21H22F2N8O3
Molecular Weight472.46 g/mol
Exact Mass472.18
IUPAC Name3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESNc1ncnc2c1ncn2Cc1c(N2CCC(N)(C(=O)NC3CC3)C2)ccc2c1OC(F)(F)O2
InChIInChI=1S/C21H22F2N8O3/c22-21(23)33-14-4-3-13(30-6-5-20(25,8-30)19(32)29-11-1-2-11)12(16(14)34-21)7-31-10-28-15-17(24)26-9-27-18(15)31/h3-4,9-11H,1-2,5-8,25H2,(H,29,32)(H2,24,26,27)
InChIKeyJJEPWCIHZJKGRO-UHFFFAOYSA-N
XLogP0.96
TPSA146.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236942
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 169083456
3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174237024
9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine
CID 156707224
3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
CID 174236879
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975
9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene
CID 156707193
tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
CID 167549175
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carbohydrazide
CID 63580583
9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
CID 156707213
tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156707204
3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one
CID 138058322

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide?
The IUPAC name of 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide (CID 174236913) is 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide.
What is the SMILES notation for 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide?
The canonical SMILES for 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide is Nc1ncnc2c1ncn2Cc1c(N2CCC(N)(C(=O)NC3CC3)C2)ccc2c1OC(F)(F)O2.
What is the InChIKey of 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide?
The InChIKey is JJEPWCIHZJKGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8O3/c22-21(23)33-14-4-3-13(30-6-5-20(25,8-30)19(32)29-11-1-2-11)12(16(14)34-21)7-31-10-28-15-17(24)26-9-27-18(15)31/h3-4,9-11H,1-2,5-8,25H2,(H,29,32)(H2,24,26,27).
What are the key properties of 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide?
3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide has a molecular weight of 472.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide is sourced from PubChem (CID 174236913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).