N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine

C22H17N7 — CID 123736286

IUPACN-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine
SMILESC#CC(Nc1ncnc2nc[nH]c12)c1nc2cc(C)ccc2n1-c1ccccc1
InChIInChI=1S/C22H17N7/c1-3-16(27-21-19-20(24-12-23-19)25-13-26-21)22-28-17-11-14(2)9-10-18(17)29(22)15-7-5-4-6-8-15/h1,4-13,16H,2H3,(H2,23,24,25,26,27)
InChIKeyJOJGASMCUVAYBC-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.79
Rot. Bonds4

About N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine

N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine (PubChem CID 123736286) has the molecular formula C22H17N7 and a molecular weight of 379.43 g/mol. Its IUPAC name is N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine
PubChem CID123736286
Molecular FormulaC22H17N7
Molecular Weight379.43 g/mol
Exact Mass379.15
IUPAC NameN-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine
SMILESC#CC(Nc1ncnc2nc[nH]c12)c1nc2cc(C)ccc2n1-c1ccccc1
InChIInChI=1S/C22H17N7/c1-3-16(27-21-19-20(24-12-23-19)25-13-26-21)22-28-17-11-14(2)9-10-18(17)29(22)15-7-5-4-6-8-15/h1,4-13,16H,2H3,(H2,23,24,25,26,27)
InChIKeyJOJGASMCUVAYBC-UHFFFAOYSA-N
XLogP3.79
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
5-methyl-1-phenyl-2-propan-2-ylbenzimidazole
CID 70987216
N-but-3-yn-2-yl-7H-purin-6-amine
CID 114417890
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
5-chloro-2-[2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one;hydrochloride
CID 166667038
N-[1-[3-phenyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine
CID 70980277
N-[1-[7-(aminomethyl)-1-phenylbenzimidazol-2-yl]ethyl]-7H-purin-6-amine
CID 123719354
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
CID 164626971
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 70922429

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine?
The IUPAC name of N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine (CID 123736286) is N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine is C#CC(Nc1ncnc2nc[nH]c12)c1nc2cc(C)ccc2n1-c1ccccc1.
What is the InChIKey of N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine?
The InChIKey is JOJGASMCUVAYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7/c1-3-16(27-21-19-20(24-12-23-19)25-13-26-21)22-28-17-11-14(2)9-10-18(17)29(22)15-7-5-4-6-8-15/h1,4-13,16H,2H3,(H2,23,24,25,26,27).
What are the key properties of N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine?
N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine has a molecular weight of 379.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine is sourced from PubChem (CID 123736286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).