9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine

C18H19N7O — CID 156707224

IUPAC9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1c(N2CCC(N)C2)ccc2ccoc12
InChIInChI=1S/C18H19N7O/c19-12-3-5-24(7-12)14-2-1-11-4-6-26-16(11)13(14)8-25-10-23-15-17(20)21-9-22-18(15)25/h1-2,4,6,9-10,12H,3,5,7-8,19H2,(H2,20,21,22)
InChIKeyPPNQNEHLBMSOHX-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.74
Rot. Bonds3

About 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine

9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine (PubChem CID 156707224) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine
PubChem CID156707224
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1c(N2CCC(N)C2)ccc2ccoc12
InChIInChI=1S/C18H19N7O/c19-12-3-5-24(7-12)14-2-1-11-4-6-26-16(11)13(14)8-25-10-23-15-17(20)21-9-22-18(15)25/h1-2,4,6,9-10,12H,3,5,7-8,19H2,(H2,20,21,22)
InChIKeyPPNQNEHLBMSOHX-UHFFFAOYSA-N
XLogP1.74
TPSA112.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene
CID 156707193
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-cyclopentylethyl)purin-6-amine
CID 123505932
3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236913
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-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236942
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002
9-[(2-chloro-4-pyridinyl)methyl]purin-6-amine
CID 62469538
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975

Frequently Asked Questions

What is the IUPAC name of 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine?
The IUPAC name of 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine (CID 156707224) is 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine is Nc1ncnc2c1ncn2Cc1c(N2CCC(N)C2)ccc2ccoc12.
What is the InChIKey of 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine?
The InChIKey is PPNQNEHLBMSOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c19-12-3-5-24(7-12)14-2-1-11-4-6-26-16(11)13(14)8-25-10-23-15-17(20)21-9-22-18(15)25/h1-2,4,6,9-10,12H,3,5,7-8,19H2,(H2,20,21,22).
What are the key properties of 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine?
9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine has a molecular weight of 349.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine is sourced from PubChem (CID 156707224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).