methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate

C21H21N7O — CID 138532744

IUPACmethyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate
SMILESC=Nn1ccc(-c2cnc3nc(C)n(Cc4ccccn4)c3c2)c1/C(=N/C)OC
InChIInChI=1S/C21H21N7O/c1-14-26-20-18(27(14)13-16-7-5-6-9-24-16)11-15(12-25-20)17-8-10-28(23-3)19(17)21(22-2)29-4/h5-12H,3,13H2,1-2,4H3/b22-21-
InChIKeyQAVMCHBBZZEXKZ-DQRAZIAOSA-N
MW387.45 g/mol
LogP3.14
Rot. Bonds5

About methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate

methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate (PubChem CID 138532744) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate.

Molecular Properties

Compound Namemethyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate
PubChem CID138532744
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Namemethyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate
SMILESC=Nn1ccc(-c2cnc3nc(C)n(Cc4ccccn4)c3c2)c1/C(=N/C)OC
InChIInChI=1S/C21H21N7O/c1-14-26-20-18(27(14)13-16-7-5-6-9-24-16)11-15(12-25-20)17-8-10-28(23-3)19(17)21(22-2)29-4/h5-12H,3,13H2,1-2,4H3/b22-21-
InChIKeyQAVMCHBBZZEXKZ-DQRAZIAOSA-N
XLogP3.14
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate?
The IUPAC name of methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate (CID 138532744) is methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate.
What is the SMILES notation for methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate?
The canonical SMILES for methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate is C=Nn1ccc(-c2cnc3nc(C)n(Cc4ccccn4)c3c2)c1/C(=N/C)OC.
What is the InChIKey of methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate?
The InChIKey is QAVMCHBBZZEXKZ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H21N7O/c1-14-26-20-18(27(14)13-16-7-5-6-9-24-16)11-15(12-25-20)17-8-10-28(23-3)19(17)21(22-2)29-4/h5-12H,3,13H2,1-2,4H3/b22-21-.
What are the key properties of methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate?
methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate has a molecular weight of 387.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-1-(methylideneamino)-3-[2-methyl-1-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridin-6-yl]pyrrole-2-carboximidate is sourced from PubChem (CID 138532744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).