3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide

C23H31ClN8O — CID 174236879

IUPAC3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCC1(N)CCN(c2cc(Cl)cc(CC)c2Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C23H31ClN8O/c1-3-15-9-16(24)10-18(31-8-7-23(26,12-31)6-5-19(33)27-4-2)17(15)11-32-14-30-20-21(25)28-13-29-22(20)32/h9-10,13-14H,3-8,11-12,26H2,1-2H3,(H,27,33)(H2,25,28,29)
InChIKeyJVFGRBRXGSCLDX-UHFFFAOYSA-N
MW471.01 g/mol
LogP2.50
Rot. Bonds8

About 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide

3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide (PubChem CID 174236879) has the molecular formula C23H31ClN8O and a molecular weight of 471.01 g/mol. Its IUPAC name is 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
PubChem CID174236879
Molecular FormulaC23H31ClN8O
Molecular Weight471.01 g/mol
Exact Mass470.23
IUPAC Name3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCC1(N)CCN(c2cc(Cl)cc(CC)c2Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C23H31ClN8O/c1-3-15-9-16(24)10-18(31-8-7-23(26,12-31)6-5-19(33)27-4-2)17(15)11-32-14-30-20-21(25)28-13-29-22(20)32/h9-10,13-14H,3-8,11-12,26H2,1-2H3,(H,27,33)(H2,25,28,29)
InChIKeyJVFGRBRXGSCLDX-UHFFFAOYSA-N
XLogP2.50
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
CID 167549175
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
CID 129244077
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
1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
CID 129244342
9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
CID 156707213
tert-butyl N-[9-[[4-chloro-2-[(3R)-3-(2-cyclopropylacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-[(dimethylamino)methyl]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167690588
3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236913
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
[6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate
CID 176591676
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide?
The IUPAC name of 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide (CID 174236879) is 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide is CCNC(=O)CCC1(N)CCN(c2cc(Cl)cc(CC)c2Cn2cnc3c(N)ncnc32)C1.
What is the InChIKey of 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide?
The InChIKey is JVFGRBRXGSCLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN8O/c1-3-15-9-16(24)10-18(31-8-7-23(26,12-31)6-5-19(33)27-4-2)17(15)11-32-14-30-20-21(25)28-13-29-22(20)32/h9-10,13-14H,3-8,11-12,26H2,1-2H3,(H,27,33)(H2,25,28,29).
What are the key properties of 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide?
3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide has a molecular weight of 471.01 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 174236879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).