2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone

C21H22N8O — CID 161155685

IUPAC2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cnn(C5CCNCC5)c4)nc3c2)nn1
InChIInChI=1S/C21H22N8O/c1-28-13-19(26-27-28)14-2-3-15-10-23-21(25-18(15)8-14)9-20(30)16-11-24-29(12-16)17-4-6-22-7-5-17/h2-3,8,10-13,17,22H,4-7,9H2,1H3
InChIKeyUPGLEVVBWVBOMG-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.97
Rot. Bonds5

About 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone

2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone (PubChem CID 161155685) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone
PubChem CID161155685
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4cnn(C5CCNCC5)c4)nc3c2)nn1
InChIInChI=1S/C21H22N8O/c1-28-13-19(26-27-28)14-2-3-15-10-23-21(25-18(15)8-14)9-20(30)16-11-24-29(12-16)17-4-6-22-7-5-17/h2-3,8,10-13,17,22H,4-7,9H2,1H3
InChIKeyUPGLEVVBWVBOMG-UHFFFAOYSA-N
XLogP1.97
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone (CID 161155685) is 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4cnn(C5CCNCC5)c4)nc3c2)nn1.
What is the InChIKey of 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone?
The InChIKey is UPGLEVVBWVBOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-28-13-19(26-27-28)14-2-3-15-10-23-21(25-18(15)8-14)9-20(30)16-11-24-29(12-16)17-4-6-22-7-5-17/h2-3,8,10-13,17,22H,4-7,9H2,1H3.
What are the key properties of 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone?
2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone has a molecular weight of 402.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone is sourced from PubChem (CID 161155685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).