3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide

C21H21N9O — CID 166579002

IUPAC3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cnccn1
InChIInChI=1S/C21H21N9O/c1-14(18-11-22-8-9-24-18)27-21(31)15-4-3-5-16(10-15)25-12-19-28-29-20(30(19)2)17-6-7-23-13-26-17/h3-11,13-14,25H,12H2,1-2H3,(H,27,31)/t14-/m0/s1
InChIKeyPIOYZRLLISMKEU-AWEZNQCLSA-N
MW415.46 g/mol
LogP2.17
Rot. Bonds7

About 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide (PubChem CID 166579002) has the molecular formula C21H21N9O and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide.

Molecular Properties

Compound Name3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
PubChem CID166579002
Molecular FormulaC21H21N9O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cnccn1
InChIInChI=1S/C21H21N9O/c1-14(18-11-22-8-9-24-18)27-21(31)15-4-3-5-16(10-15)25-12-19-28-29-20(30(19)2)17-6-7-23-13-26-17/h3-11,13-14,25H,12H2,1-2H3,(H,27,31)/t14-/m0/s1
InChIKeyPIOYZRLLISMKEU-AWEZNQCLSA-N
XLogP2.17
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid
CID 164592503
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579347
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579252
1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid
CID 164592623
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide
CID 166579130
N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366110
N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579401
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-phenylcyclopropyl)benzamide
CID 166579415
N-[1-(1-methylimidazol-2-yl)ethyl]-3-[(1-methyl-5-pyrimidin-4-ylimidazol-2-yl)methylamino]benzamide
CID 166874738
N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide?
The IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide (CID 166579002) is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide.
What is the SMILES notation for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide?
The canonical SMILES for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide is C[C@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cnccn1.
What is the InChIKey of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide?
The InChIKey is PIOYZRLLISMKEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N9O/c1-14(18-11-22-8-9-24-18)27-21(31)15-4-3-5-16(10-15)25-12-19-28-29-20(30(19)2)17-6-7-23-13-26-17/h3-11,13-14,25H,12H2,1-2H3,(H,27,31)/t14-/m0/s1.
What are the key properties of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide?
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide has a molecular weight of 415.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide is sourced from PubChem (CID 166579002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).