6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H22N6O2 — CID 162370461

IUPAC6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C22H22N6O2/c1-15(21-25-18-5-3-2-4-17(18)22(30)26-21)12-20(29)28-10-8-27(9-11-28)19-7-6-16(13-23)14-24-19/h2-7,14-15,17H,8-12H2,1H3
InChIKeyZNSKHMYQGKAWAX-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.75
Rot. Bonds4

About 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370461) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162370461
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C22H22N6O2/c1-15(21-25-18-5-3-2-4-17(18)22(30)26-21)12-20(29)28-10-8-27(9-11-28)19-7-6-16(13-23)14-24-19/h2-7,14-15,17H,8-12H2,1H3
InChIKeyZNSKHMYQGKAWAX-UHFFFAOYSA-N
XLogP1.75
TPSA102.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 162370461) is 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC(CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)C1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZNSKHMYQGKAWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-15(21-25-18-5-3-2-4-17(18)22(30)26-21)12-20(29)28-10-8-27(9-11-28)19-7-6-16(13-23)14-24-19/h2-7,14-15,17H,8-12H2,1H3.
What are the key properties of 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-oxo-4aH-quinazolin-2-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162370461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).