N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen

C22H22N6O2 — CID 176581057

IUPACN-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen
SMILESCCC(=O)c1ncc(-c2cccc(C#N)c2)cc1NC(=O)CNCc1ccncn1.[H][H]
InChIInChI=1S/C22H20N6O2.H2/c1-2-20(29)22-19(28-21(30)13-25-12-18-6-7-24-14-27-18)9-17(11-26-22)16-5-3-4-15(8-16)10-23;/h3-9,11,14,25H,2,12-13H2,1H3,(H,28,30);1H
InChIKeyRPGGDTAIOPOGGN-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.98
Rot. Bonds8

About N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen

N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen (PubChem CID 176581057) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen.

Molecular Properties

Compound NameN-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen
PubChem CID176581057
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen
SMILESCCC(=O)c1ncc(-c2cccc(C#N)c2)cc1NC(=O)CNCc1ccncn1.[H][H]
InChIInChI=1S/C22H20N6O2.H2/c1-2-20(29)22-19(28-21(30)13-25-12-18-6-7-24-14-27-18)9-17(11-26-22)16-5-3-4-15(8-16)10-23;/h3-9,11,14,25H,2,12-13H2,1H3,(H,28,30);1H
InChIKeyRPGGDTAIOPOGGN-UHFFFAOYSA-N
XLogP2.98
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(2S)-2-bicyclo[2.1.1]hexanyl]-2-(2-methylpropanoyl)-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide
CID 176581223
N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methylimidazol-4-yl)methylamino]acetamide
CID 176577437
N-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]-2-[(3-methylphenyl)methylamino]acetamide
CID 176576687
N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methyl-2-oxabicyclo[3.1.1]hept-4-en-4-yl)methylamino]acetamide;molecular hydrogen
CID 176581326
5-cyano-N-[3-(3-cyanophenyl)-1H-isoindol-5-yl]-3-methylpyridine-2-carboxamide
CID 167578708
2-(pyrimidin-4-ylmethylamino)acetamide
CID 62758549
N-butyl-2-[6-(3-cyanophenyl)-1-ethyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide
CID 68522516
2-[5-cyano-2-(ethylamino)-3-pyridinyl]-N-(4-methyl-3-pyridinyl)acetamide
CID 154704202
2-[(3-cyanophenyl)methylamino]-N-(4-methylphenyl)acetamide
CID 60917548
2-[(3-cyanophenyl)methylamino]-N-methylacetamide
CID 43214956
3-chloro-4-(pyrimidin-4-ylmethylamino)benzonitrile
CID 107807226
4-(5-cyano-3-pyridinyl)-N-[3-(4-pentyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 166690926

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen?
The IUPAC name of N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen (CID 176581057) is N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen.
What is the SMILES notation for N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen?
The canonical SMILES for N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen is CCC(=O)c1ncc(-c2cccc(C#N)c2)cc1NC(=O)CNCc1ccncn1.[H][H].
What is the InChIKey of N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen?
The InChIKey is RPGGDTAIOPOGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2.H2/c1-2-20(29)22-19(28-21(30)13-25-12-18-6-7-24-14-27-18)9-17(11-26-22)16-5-3-4-15(8-16)10-23;/h3-9,11,14,25H,2,12-13H2,1H3,(H,28,30);1H.
What are the key properties of N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen?
N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen has a molecular weight of 402.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyanophenyl)-2-propanoyl-3-pyridinyl]-2-(pyrimidin-4-ylmethylamino)acetamide;molecular hydrogen is sourced from PubChem (CID 176581057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).