3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide

C22H24BrClN8O2 — CID 174237024

IUPAC3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESNc1ncnc2c1ncn2Cc1c(Br)c(Cl)c2c(c1N1CCC(N)(C(=O)NC3CC3)C1)OCC2
InChIInChI=1S/C22H24BrClN8O2/c23-14-13(7-32-10-29-16-19(25)27-9-28-20(16)32)17(18-12(15(14)24)3-6-34-18)31-5-4-22(26,8-31)21(33)30-11-1-2-11/h9-11H,1-8,26H2,(H,30,33)(H2,25,27,28)
InChIKeyPOWJUPWLGWWLOK-UHFFFAOYSA-N
MW547.85 g/mol
LogP1.99
Rot. Bonds5

About 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide

3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide (PubChem CID 174237024) has the molecular formula C22H24BrClN8O2 and a molecular weight of 547.85 g/mol. Its IUPAC name is 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide
PubChem CID174237024
Molecular FormulaC22H24BrClN8O2
Molecular Weight547.85 g/mol
Exact Mass546.09
IUPAC Name3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESNc1ncnc2c1ncn2Cc1c(Br)c(Cl)c2c(c1N1CCC(N)(C(=O)NC3CC3)C1)OCC2
InChIInChI=1S/C22H24BrClN8O2/c23-14-13(7-32-10-29-16-19(25)27-9-28-20(16)32)17(18-12(15(14)24)3-6-34-18)31-5-4-22(26,8-31)21(33)30-11-1-2-11/h9-11H,1-8,26H2,(H,30,33)(H2,25,27,28)
InChIKeyPOWJUPWLGWWLOK-UHFFFAOYSA-N
XLogP1.99
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.85
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 169083456
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236942
3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236913
3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
CID 174236879
tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
CID 167549175
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
CID 102669744
2-(6-aminopurin-9-yl)-1-(4-bromophenyl)ethanone
CID 62023863
2-(6-aminopurin-9-yl)-N-(4-bromophenyl)acetamide
CID 62664724
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
CID 156707213
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide?
The IUPAC name of 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) is 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide.
What is the SMILES notation for 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide?
The canonical SMILES for 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide is Nc1ncnc2c1ncn2Cc1c(Br)c(Cl)c2c(c1N1CCC(N)(C(=O)NC3CC3)C1)OCC2.
What is the InChIKey of 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide?
The InChIKey is POWJUPWLGWWLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN8O2/c23-14-13(7-32-10-29-16-19(25)27-9-28-20(16)32)17(18-12(15(14)24)3-6-34-18)31-5-4-22(26,8-31)21(33)30-11-1-2-11/h9-11H,1-8,26H2,(H,30,33)(H2,25,27,28).
What are the key properties of 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide?
3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide has a molecular weight of 547.85 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide is sourced from PubChem (CID 174237024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).