N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide

C21H22N4O4 — CID 117085171

IUPACN-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide
SMILESCOc1cc(Nc2cccc(C(=O)NCc3cccnc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H22N4O4/c1-27-17-10-15(11-18(28-2)20(17)29-3)24-19-8-4-7-16(25-19)21(26)23-13-14-6-5-9-22-12-14/h4-12H,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyPHKRESYTILULEJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.18
Rot. Bonds8

About N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide

N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide (PubChem CID 117085171) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide
PubChem CID117085171
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide
SMILESCOc1cc(Nc2cccc(C(=O)NCc3cccnc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H22N4O4/c1-27-17-10-15(11-18(28-2)20(17)29-3)24-19-8-4-7-16(25-19)21(26)23-13-14-6-5-9-22-12-14/h4-12H,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyPHKRESYTILULEJ-UHFFFAOYSA-N
XLogP3.18
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide (CID 117085171) is N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide is COc1cc(Nc2cccc(C(=O)NCc3cccnc3)n2)cc(OC)c1OC.
What is the InChIKey of N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide?
The InChIKey is PHKRESYTILULEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-27-17-10-15(11-18(28-2)20(17)29-3)24-19-8-4-7-16(25-19)21(26)23-13-14-6-5-9-22-12-14/h4-12H,13H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide?
N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide is sourced from PubChem (CID 117085171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).