1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride

C18H23Cl2N7O — CID 120749357

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
SMILESCN(CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ncnc2nc[nH]c12.Cl.Cl
InChIInChI=1S/C18H21N7O.2ClH/c1-24(18-16-17(21-10-20-16)22-11-23-18)9-15(26)25-7-13(14(19)8-25)12-5-3-2-4-6-12;;/h2-6,10-11,13-14H,7-9,19H2,1H3,(H,20,21,22,23);2*1H/t13-,14+;;/m0../s1
InChIKeyOSQRDDWUQOIKML-WICJZZOFSA-N
MW424.34 g/mol
LogP1.59
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride (PubChem CID 120749357) has the molecular formula C18H23Cl2N7O and a molecular weight of 424.34 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
PubChem CID120749357
Molecular FormulaC18H23Cl2N7O
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
SMILESCN(CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ncnc2nc[nH]c12.Cl.Cl
InChIInChI=1S/C18H21N7O.2ClH/c1-24(18-16-17(21-10-20-16)22-11-23-18)9-15(26)25-7-13(14(19)8-25)12-5-3-2-4-6-12;;/h2-6,10-11,13-14H,7-9,19H2,1H3,(H,20,21,22,23);2*1H/t13-,14+;;/m0../s1
InChIKeyOSQRDDWUQOIKML-WICJZZOFSA-N
XLogP1.59
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl(7H-purin-6-yl)amino]-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]acetamide
CID 97212185
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 75466648
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
CID 119648151
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 120749378
2-[methyl(7H-purin-6-yl)amino]-1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]ethanone
CID 97313680
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 124777152
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone
CID 120742297
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride (CID 120749357) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride is CN(CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ncnc2nc[nH]c12.Cl.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride?
The InChIKey is OSQRDDWUQOIKML-WICJZZOFSA-N. The full InChI is InChI=1S/C18H21N7O.2ClH/c1-24(18-16-17(21-10-20-16)22-11-23-18)9-15(26)25-7-13(14(19)8-25)12-5-3-2-4-6-12;;/h2-6,10-11,13-14H,7-9,19H2,1H3,(H,20,21,22,23);2*1H/t13-,14+;;/m0../s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride has a molecular weight of 424.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride is sourced from PubChem (CID 120749357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).