3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide

C22H27ClN8O2 — CID 174236942

IUPAC3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESCOCc1c(Cl)ccc(N2CCC(N)(C(=O)NC3CC3)C2)c1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C22H27ClN8O2/c1-33-9-15-14(8-31-12-28-18-19(24)26-11-27-20(18)31)17(5-4-16(15)23)30-7-6-22(25,10-30)21(32)29-13-2-3-13/h4-5,11-13H,2-3,6-10,25H2,1H3,(H,29,32)(H2,24,26,27)
InChIKeyMENDHGNKTQVLQC-UHFFFAOYSA-N
MW470.97 g/mol
LogP1.44
Rot. Bonds7

About 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide

3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide (PubChem CID 174236942) has the molecular formula C22H27ClN8O2 and a molecular weight of 470.97 g/mol. Its IUPAC name is 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide
PubChem CID174236942
Molecular FormulaC22H27ClN8O2
Molecular Weight470.97 g/mol
Exact Mass470.19
IUPAC Name3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESCOCc1c(Cl)ccc(N2CCC(N)(C(=O)NC3CC3)C2)c1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C22H27ClN8O2/c1-33-9-15-14(8-31-12-28-18-19(24)26-11-27-20(18)31)17(5-4-16(15)23)30-7-6-22(25,10-30)21(32)29-13-2-3-13/h4-5,11-13H,2-3,6-10,25H2,1H3,(H,29,32)(H2,24,26,27)
InChIKeyMENDHGNKTQVLQC-UHFFFAOYSA-N
XLogP1.44
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.97
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236913
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)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
CID 156707213
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
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
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 70674820
(2R)-2-amino-5-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]pentanoic acid
CID 164575180

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide?
The IUPAC name of 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide (CID 174236942) is 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide.
What is the SMILES notation for 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide?
The canonical SMILES for 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide is COCc1c(Cl)ccc(N2CCC(N)(C(=O)NC3CC3)C2)c1Cn1cnc2c(N)ncnc21.
What is the InChIKey of 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide?
The InChIKey is MENDHGNKTQVLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O2/c1-33-9-15-14(8-31-12-28-18-19(24)26-11-27-20(18)31)17(5-4-16(15)23)30-7-6-22(25,10-30)21(32)29-13-2-3-13/h4-5,11-13H,2-3,6-10,25H2,1H3,(H,29,32)(H2,24,26,27).
What are the key properties of 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide?
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide has a molecular weight of 470.97 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide is sourced from PubChem (CID 174236942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).