methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate

C24H21N7O2 — CID 66632943

IUPACmethyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIInChI=1S/C24H21N7O2/c1-15-5-4-6-19(27-15)22-21(17-9-12-20-25-14-26-31(20)13-17)28-24(29-22)30(2)18-10-7-16(8-11-18)23(32)33-3/h4-14H,1-3H3,(H,28,29)
InChIKeyRVVHOIWUPFFCKL-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.04
Rot. Bonds5

About methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate

methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate (PubChem CID 66632943) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate
PubChem CID66632943
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Namemethyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIInChI=1S/C24H21N7O2/c1-15-5-4-6-19(27-15)22-21(17-9-12-20-25-14-26-31(20)13-17)28-24(29-22)30(2)18-10-7-16(8-11-18)23(32)33-3/h4-14H,1-3H3,(H,28,29)
InChIKeyRVVHOIWUPFFCKL-UHFFFAOYSA-N
XLogP4.04
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate (CID 66632943) is methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate is COC(=O)c1ccc(N(C)c2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1.
What is the InChIKey of methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate?
The InChIKey is RVVHOIWUPFFCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-15-5-4-6-19(27-15)22-21(17-9-12-20-25-14-26-31(20)13-17)28-24(29-22)30(2)18-10-7-16(8-11-18)23(32)33-3/h4-14H,1-3H3,(H,28,29).
What are the key properties of methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate?
methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate has a molecular weight of 439.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]amino]benzoate is sourced from PubChem (CID 66632943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).