3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one

C18H15N9O — CID 70922429

IUPAC3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2nccn2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H15N9O/c1-11(24-15-13-14(21-9-20-13)22-10-23-15)16-25-17-19-7-8-26(17)18(28)27(16)12-5-3-2-4-6-12/h2-11H,1H3,(H2,20,21,22,23,24)
InChIKeyNMZQNASBKFVVCH-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.72
Rot. Bonds4

About 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one

3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one (PubChem CID 70922429) has the molecular formula C18H15N9O and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
PubChem CID70922429
Molecular FormulaC18H15N9O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2nccn2c(=O)n1-c1ccccc1
InChIInChI=1S/C18H15N9O/c1-11(24-15-13-14(21-9-20-13)22-10-23-15)16-25-17-19-7-8-26(17)18(28)27(16)12-5-3-2-4-6-12/h2-11H,1H3,(H2,20,21,22,23,24)
InChIKeyNMZQNASBKFVVCH-UHFFFAOYSA-N
XLogP1.72
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70922260
3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70922299
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
3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70979544
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-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
CID 77153722
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one
CID 90064115
3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]imidazo[2,1-f][1,2,4]triazin-4-one
CID 71466532
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one (CID 70922429) is 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2nccn2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is NMZQNASBKFVVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N9O/c1-11(24-15-13-14(21-9-20-13)22-10-23-15)16-25-17-19-7-8-26(17)18(28)27(16)12-5-3-2-4-6-12/h2-11H,1H3,(H2,20,21,22,23,24).
What are the key properties of 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one?
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 373.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 70922429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).