N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide

C23H21N7O — CID 58968757

IUPACN-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide
SMILESCCNc1nc(NCc2cccnc2)c(C#N)c(-c2ccc(NC(C)=O)cc2)c1C#N
InChIInChI=1S/C23H21N7O/c1-3-27-22-19(11-24)21(17-6-8-18(9-7-17)29-15(2)31)20(12-25)23(30-22)28-14-16-5-4-10-26-13-16/h4-10,13H,3,14H2,1-2H3,(H,29,31)(H2,27,28,30)
InChIKeyLLEGSJSZFFGKIS-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.89
Rot. Bonds7

About N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide

N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide (PubChem CID 58968757) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide
PubChem CID58968757
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC NameN-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide
SMILESCCNc1nc(NCc2cccnc2)c(C#N)c(-c2ccc(NC(C)=O)cc2)c1C#N
InChIInChI=1S/C23H21N7O/c1-3-27-22-19(11-24)21(17-6-8-18(9-7-17)29-15(2)31)20(12-25)23(30-22)28-14-16-5-4-10-26-13-16/h4-10,13H,3,14H2,1-2H3,(H,29,31)(H2,27,28,30)
InChIKeyLLEGSJSZFFGKIS-UHFFFAOYSA-N
XLogP3.89
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide?
The IUPAC name of N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide (CID 58968757) is N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide is CCNc1nc(NCc2cccnc2)c(C#N)c(-c2ccc(NC(C)=O)cc2)c1C#N.
What is the InChIKey of N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide?
The InChIKey is LLEGSJSZFFGKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-3-27-22-19(11-24)21(17-6-8-18(9-7-17)29-15(2)31)20(12-25)23(30-22)28-14-16-5-4-10-26-13-16/h4-10,13H,3,14H2,1-2H3,(H,29,31)(H2,27,28,30).
What are the key properties of N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide?
N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide has a molecular weight of 411.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-dicyano-2-(ethylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide is sourced from PubChem (CID 58968757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).