3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride

C16H20Cl2N6O — CID 67008624

IUPAC3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCNCCc1ccccc1)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H18N6O.2ClH/c23-13(7-9-17-8-6-12-4-2-1-3-5-12)22-16-14-15(19-10-18-14)20-11-21-16;;/h1-5,10-11,17H,6-9H2,(H2,18,19,20,21,22,23);2*1H
InChIKeyHBDFOPIJSDHARN-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.36
Rot. Bonds7

About 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride

3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride (PubChem CID 67008624) has the molecular formula C16H20Cl2N6O and a molecular weight of 383.28 g/mol. Its IUPAC name is 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
PubChem CID67008624
Molecular FormulaC16H20Cl2N6O
Molecular Weight383.28 g/mol
Exact Mass382.11
IUPAC Name3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCNCCc1ccccc1)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H18N6O.2ClH/c23-13(7-9-17-8-6-12-4-2-1-3-5-12)22-16-14-15(19-10-18-14)20-11-21-16;;/h1-5,10-11,17H,6-9H2,(H2,18,19,20,21,22,23);2*1H
InChIKeyHBDFOPIJSDHARN-UHFFFAOYSA-N
XLogP2.36
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
CID 67008467
4-amino-N-(7H-purin-6-yl)butanamide;hydrochloride
CID 67008573
(4R)-4-(4-methylphenyl)-N-(7H-purin-6-yl)pentanamide
CID 7073143
3-(7H-purin-6-ylamino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 42569285
3-(7H-purin-6-ylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 42537147
N'-benzyl-N'-methyl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 756726
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
N-(2-benzylsulfanylethyl)-7H-purin-6-amine
CID 47174477
N-propyl-3-(7H-purin-6-ylamino)propanamide
CID 47299148
tert-butyl N-methyl-N-[3-oxo-3-(7H-purin-6-ylamino)propyl]carbamate
CID 44600958
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine
CID 62314113
N-(2-ethylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024292

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride?
The IUPAC name of 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride (CID 67008624) is 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride?
The canonical SMILES for 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride is Cl.Cl.O=C(CCNCCc1ccccc1)Nc1ncnc2nc[nH]c12.
What is the InChIKey of 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride?
The InChIKey is HBDFOPIJSDHARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O.2ClH/c23-13(7-9-17-8-6-12-4-2-1-3-5-12)22-16-14-15(19-10-18-14)20-11-21-16;;/h1-5,10-11,17H,6-9H2,(H2,18,19,20,21,22,23);2*1H.
What are the key properties of 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride?
3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride has a molecular weight of 383.28 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride is sourced from PubChem (CID 67008624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).