N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine

C21H20N8 — CID 123719354

IUPACN-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(CN)c2n1-c1ccccc1
InChIInChI=1S/C21H20N8/c1-13(27-20-17-19(24-11-23-17)25-12-26-20)21-28-16-9-5-6-14(10-22)18(16)29(21)15-7-3-2-4-8-15/h2-9,11-13H,10,22H2,1H3,(H2,23,24,25,26,27)
InChIKeySUBBGONITHAICA-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.32
Rot. Bonds5

About N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine

N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine (PubChem CID 123719354) has the molecular formula C21H20N8 and a molecular weight of 384.45 g/mol. Its IUPAC name is N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine
PubChem CID123719354
Molecular FormulaC21H20N8
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC NameN-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(CN)c2n1-c1ccccc1
InChIInChI=1S/C21H20N8/c1-13(27-20-17-19(24-11-23-17)25-12-26-20)21-28-16-9-5-6-14(10-22)18(16)29(21)15-7-3-2-4-8-15/h2-9,11-13H,10,22H2,1H3,(H2,23,24,25,26,27)
InChIKeySUBBGONITHAICA-UHFFFAOYSA-N
XLogP3.32
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-phenyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine
CID 70980277
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
N-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine
CID 70922773
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 70922429
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
5-chloro-2-[2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one;hydrochloride
CID 166667038
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile
CID 11517414

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine (CID 123719354) is N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1nc2cccc(CN)c2n1-c1ccccc1.
What is the InChIKey of N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine?
The InChIKey is SUBBGONITHAICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8/c1-13(27-20-17-19(24-11-23-17)25-12-26-20)21-28-16-9-5-6-14(10-22)18(16)29(21)15-7-3-2-4-8-15/h2-9,11-13H,10,22H2,1H3,(H2,23,24,25,26,27).
What are the key properties of N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine?
N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine has a molecular weight of 384.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 123719354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).