N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide

C23H22N6O2 — CID 155482084

IUPACN-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILES[H]/N=C(\c1cncc(OC(C)C)c1)c1cc(NC(=O)c2ncc(C#N)cc2C)ccc1N
InChIInChI=1S/C23H22N6O2/c1-13(2)31-18-7-16(11-27-12-18)21(26)19-8-17(4-5-20(19)25)29-23(30)22-14(3)6-15(9-24)10-28-22/h4-8,10-13,26H,25H2,1-3H3,(H,29,30)/b26-21+
InChIKeyNNMYUDYUGUAHSC-YYADALCUSA-N
MW414.47 g/mol
LogP3.69
Rot. Bonds6

About N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide

N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide (PubChem CID 155482084) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
PubChem CID155482084
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC NameN-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILES[H]/N=C(\c1cncc(OC(C)C)c1)c1cc(NC(=O)c2ncc(C#N)cc2C)ccc1N
InChIInChI=1S/C23H22N6O2/c1-13(2)31-18-7-16(11-27-12-18)21(26)19-8-17(4-5-20(19)25)29-23(30)22-14(3)6-15(9-24)10-28-22/h4-8,10-13,26H,25H2,1-3H3,(H,29,30)/b26-21+
InChIKeyNNMYUDYUGUAHSC-YYADALCUSA-N
XLogP3.69
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide (CID 155482084) is N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide is [H]/N=C(\c1cncc(OC(C)C)c1)c1cc(NC(=O)c2ncc(C#N)cc2C)ccc1N.
What is the InChIKey of N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is NNMYUDYUGUAHSC-YYADALCUSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-13(2)31-18-7-16(11-27-12-18)21(26)19-8-17(4-5-20(19)25)29-23(30)22-14(3)6-15(9-24)10-28-22/h4-8,10-13,26H,25H2,1-3H3,(H,29,30)/b26-21+.
What are the key properties of N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide?
N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 155482084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).