N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide

C21H20N8O — CID 135348307

IUPACN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Nc3ccncn3)c2)n1
InChIInChI=1S/C21H20N8O/c1-14(2)29-13-24-28-20(29)17-7-4-8-19(26-17)27-21(30)15-5-3-6-16(11-15)25-18-9-10-22-12-23-18/h3-14H,1-2H3,(H,22,23,25)(H,26,27,30)
InChIKeyBUWGGMZQNXECAV-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.71
Rot. Bonds6

About N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide

N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide (PubChem CID 135348307) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide
PubChem CID135348307
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Nc3ccncn3)c2)n1
InChIInChI=1S/C21H20N8O/c1-14(2)29-13-24-28-20(29)17-7-4-8-19(26-17)27-21(30)15-5-3-6-16(11-15)25-18-9-10-22-12-23-18/h3-14H,1-2H3,(H,22,23,25)(H,26,27,30)
InChIKeyBUWGGMZQNXECAV-UHFFFAOYSA-N
XLogP3.71
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyrimidin-4-yloxybenzamide
CID 135348383
1-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-N-pyridazin-3-ylbenzene-1,3-dicarboxamide
CID 153449802
3-N-(1,3-oxazol-5-yl)-1-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 153449821
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyrazin-2-ylsulfanylbenzamide
CID 135347980
N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-4-carboxamide
CID 135348160
ethane;molecular hydrogen;N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide
CID 142483445
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylsulfonylbenzamide
CID 135347782
4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide
CID 135347726
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridazin-4-ylmethoxy)benzamide
CID 135347692
2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoylamino]pyridine-4-carboxylic acid
CID 155230978
3-[(5-cyclopropyl-2-pyridinyl)sulfanyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 135348155
4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyridazin-3-ylbenzene-1,3-dicarboxamide
CID 135347910

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide (CID 135348307) is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Nc3ccncn3)c2)n1.
What is the InChIKey of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide?
The InChIKey is BUWGGMZQNXECAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-14(2)29-13-24-28-20(29)17-7-4-8-19(26-17)27-21(30)15-5-3-6-16(11-15)25-18-9-10-22-12-23-18/h3-14H,1-2H3,(H,22,23,25)(H,26,27,30).
What are the key properties of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide?
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide has a molecular weight of 400.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 135348307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).