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

C22H22N6O2 — CID 162370444

IUPAC6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(C(=O)CCC2=NC(=O)C3C=CC=CC3=N2)CCN1c1ccc(C#N)cn1
InChIInChI=1S/C22H22N6O2/c1-15-14-27(10-11-28(15)20-8-6-16(12-23)13-24-20)21(29)9-7-19-25-18-5-3-2-4-17(18)22(30)26-19/h2-6,8,13,15,17H,7,9-11,14H2,1H3/t15-,17?/m0/s1
InChIKeyZKDROXCCRKJCLM-MYJWUSKBSA-N
MW402.46 g/mol
LogP1.89
Rot. Bonds4

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

6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370444) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162370444
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(C(=O)CCC2=NC(=O)C3C=CC=CC3=N2)CCN1c1ccc(C#N)cn1
InChIInChI=1S/C22H22N6O2/c1-15-14-27(10-11-28(15)20-8-6-16(12-23)13-24-20)21(29)9-7-19-25-18-5-3-2-4-17(18)22(30)26-19/h2-6,8,13,15,17H,7,9-11,14H2,1H3/t15-,17?/m0/s1
InChIKeyZKDROXCCRKJCLM-MYJWUSKBSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 162370444) is 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@H]1CN(C(=O)CCC2=NC(=O)C3C=CC=CC3=N2)CCN1c1ccc(C#N)cn1.
What is the InChIKey of 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZKDROXCCRKJCLM-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-15-14-27(10-11-28(15)20-8-6-16(12-23)13-24-20)21(29)9-7-19-25-18-5-3-2-4-17(18)22(30)26-19/h2-6,8,13,15,17H,7,9-11,14H2,1H3/t15-,17?/m0/s1.
What are the key properties of 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-methyl-4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162370444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).