3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide

C23H22N8O — CID 166579130

IUPAC3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide
SMILESCn1c(CNc2cccc(C(=O)NC3(c4cccnc4)CC3)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H22N8O/c1-31-20(29-30-21(31)19-7-11-25-15-27-19)14-26-18-6-2-4-16(12-18)22(32)28-23(8-9-23)17-5-3-10-24-13-17/h2-7,10-13,15,26H,8-9,14H2,1H3,(H,28,32)
InChIKeyFILQPVPVJWGUMG-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.70
Rot. Bonds7

About 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide (PubChem CID 166579130) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide.

Molecular Properties

Compound Name3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide
PubChem CID166579130
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide
SMILESCn1c(CNc2cccc(C(=O)NC3(c4cccnc4)CC3)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H22N8O/c1-31-20(29-30-21(31)19-7-11-25-15-27-19)14-26-18-6-2-4-16(12-18)22(32)28-23(8-9-23)17-5-3-10-24-13-17/h2-7,10-13,15,26H,8-9,14H2,1H3,(H,28,32)
InChIKeyFILQPVPVJWGUMG-UHFFFAOYSA-N
XLogP2.70
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-phenylcyclopropyl)benzamide
CID 166579415
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide
CID 166579293
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-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366110
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
CID 166579002
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
N-(3-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579458
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579361
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(2-methylpyrrol-1-yl)-3-pyridinyl]methyl]benzamide
CID 166874878
N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067
N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579239

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide?
The IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide (CID 166579130) is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide.
What is the SMILES notation for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide?
The canonical SMILES for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide is Cn1c(CNc2cccc(C(=O)NC3(c4cccnc4)CC3)c2)nnc1-c1ccncn1.
What is the InChIKey of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide?
The InChIKey is FILQPVPVJWGUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O/c1-31-20(29-30-21(31)19-7-11-25-15-27-19)14-26-18-6-2-4-16(12-18)22(32)28-23(8-9-23)17-5-3-10-24-13-17/h2-7,10-13,15,26H,8-9,14H2,1H3,(H,28,32).
What are the key properties of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide?
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-pyridin-3-ylcyclopropyl)benzamide has a molecular weight of 426.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-pyridin-3-ylcyclopropyl)benzamide is sourced from PubChem (CID 166579130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).