2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide

C23H28N8O2 — CID 167304953

IUPAC2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide
SMILESCn1c(CNc2cc(C(=O)NCc3cccc4c3OCC4)ccn2)nnc1C1CCNCN1
InChIInChI=1S/C23H28N8O2/c1-31-20(29-30-22(31)18-6-8-24-14-28-18)13-26-19-11-16(5-9-25-19)23(32)27-12-17-4-2-3-15-7-10-33-21(15)17/h2-5,9,11,18,24,28H,6-8,10,12-14H2,1H3,(H,25,26)(H,27,32)
InChIKeyGAUQGCPUHDDHNZ-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.27
Rot. Bonds7

About 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide

2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide (PubChem CID 167304953) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide
PubChem CID167304953
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide
SMILESCn1c(CNc2cc(C(=O)NCc3cccc4c3OCC4)ccn2)nnc1C1CCNCN1
InChIInChI=1S/C23H28N8O2/c1-31-20(29-30-22(31)18-6-8-24-14-28-18)13-26-19-11-16(5-9-25-19)23(32)27-12-17-4-2-3-15-7-10-33-21(15)17/h2-5,9,11,18,24,28H,6-8,10,12-14H2,1H3,(H,25,26)(H,27,32)
InChIKeyGAUQGCPUHDDHNZ-UHFFFAOYSA-N
XLogP1.27
TPSA118.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365893
3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide
CID 162365738
N-(3,4-dihydro-1H-isochromen-5-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579150
3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide
CID 167304798
N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170717
2-[2,3-dihydro-1-benzofuran-7-ylmethyl(methyl)amino]-N-(4-methyl-2-pyridinyl)acetamide
CID 167952939
2-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 162365606
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 20738533
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293674
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 162366001
2-(ethylamino)-N-[(3-ethyl-2-pyridinyl)methyl]pyridine-4-carboxamide
CID 82734231
N-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethylamino)pyridine-4-carboxamide
CID 109168036

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide (CID 167304953) is 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide is Cn1c(CNc2cc(C(=O)NCc3cccc4c3OCC4)ccn2)nnc1C1CCNCN1.
What is the InChIKey of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide?
The InChIKey is GAUQGCPUHDDHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-31-20(29-30-22(31)18-6-8-24-14-28-18)13-26-19-11-16(5-9-25-19)23(32)27-12-17-4-2-3-15-7-10-33-21(15)17/h2-5,9,11,18,24,28H,6-8,10,12-14H2,1H3,(H,25,26)(H,27,32).
What are the key properties of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide?
2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 167304953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).