5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C32H36N7O2+ — CID 166760349

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(CCN(C)C4(CO)CCc5ccccc5C4)nc23)cc(C)n1
InChIInChI=1S/C32H35N7O2/c1-21-17-26(18-22(2)34-21)27-28(24-10-5-4-6-11-24)35-30(33)39-29(27)36-38(31(39)41)16-15-37(3)32(20-40)14-13-23-9-7-8-12-25(23)19-32/h4-12,17-18,40H,13-16,19-20H2,1-3H3,(H2,33,35)/p+1
InChIKeyUGUOCFVGKQXAKJ-UHFFFAOYSA-O
MW550.69 g/mol
LogP3.09
Rot. Bonds7

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760349) has the molecular formula C32H36N7O2+ and a molecular weight of 550.69 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760349
Molecular FormulaC32H36N7O2+
Molecular Weight550.69 g/mol
Exact Mass550.29
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(CCN(C)C4(CO)CCc5ccccc5C4)nc23)cc(C)n1
InChIInChI=1S/C32H35N7O2/c1-21-17-26(18-22(2)34-21)27-28(24-10-5-4-6-11-24)35-30(33)39-29(27)36-38(31(39)41)16-15-37(3)32(20-40)14-13-23-9-7-8-12-25(23)19-32/h4-12,17-18,40H,13-16,19-20H2,1-3H3,(H2,33,35)/p+1
InChIKeyUGUOCFVGKQXAKJ-UHFFFAOYSA-O
XLogP3.09
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760349) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(CCN(C)C4(CO)CCc5ccccc5C4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is UGUOCFVGKQXAKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35N7O2/c1-21-17-26(18-22(2)34-21)27-28(24-10-5-4-6-11-24)35-30(33)39-29(27)36-38(31(39)41)16-15-37(3)32(20-40)14-13-23-9-7-8-12-25(23)19-32/h4-12,17-18,40H,13-16,19-20H2,1-3H3,(H2,33,35)/p+1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 550.69 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).