5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C24H28N7O+ — CID 166760210

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@H]4CCCN4C)nc23)cc(C)n1
InChIInChI=1S/C24H27N7O/c1-15-12-18(13-16(2)26-15)20-21(17-8-5-4-6-9-17)27-23(25)31-22(20)28-30(24(31)32)14-19-10-7-11-29(19)3/h4-6,8-9,12-13,19H,7,10-11,14H2,1-3H3,(H2,25,27)/p+1/t19-/m1/s1
InChIKeyZIKXHBSBMPMPFJ-LJQANCHMSA-O
MW430.54 g/mol
LogP2.33
Rot. Bonds4

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760210) has the molecular formula C24H28N7O+ and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760210
Molecular FormulaC24H28N7O+
Molecular Weight430.54 g/mol
Exact Mass430.23
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@H]4CCCN4C)nc23)cc(C)n1
InChIInChI=1S/C24H27N7O/c1-15-12-18(13-16(2)26-15)20-21(17-8-5-4-6-9-17)27-23(25)31-22(20)28-30(24(31)32)14-19-10-7-11-29(19)3/h4-6,8-9,12-13,19H,7,10-11,14H2,1-3H3,(H2,25,27)/p+1/t19-/m1/s1
InChIKeyZIKXHBSBMPMPFJ-LJQANCHMSA-O
XLogP2.33
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760210) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(C[C@H]4CCCN4C)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is ZIKXHBSBMPMPFJ-LJQANCHMSA-O. The full InChI is InChI=1S/C24H27N7O/c1-15-12-18(13-16(2)26-15)20-21(17-8-5-4-6-9-17)27-23(25)31-22(20)28-30(24(31)32)14-19-10-7-11-29(19)3/h4-6,8-9,12-13,19H,7,10-11,14H2,1-3H3,(H2,25,27)/p+1/t19-/m1/s1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 430.54 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).