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

C22H22N6O2 — CID 137289702

IUPAC6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)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/h2-6,8,13,15H,7,9-11,14H2,1H3,(H,25,26,30)/t15-/m0/s1
InChIKeyHFSONELBVRADEG-HNNXBMFYSA-N
MW402.46 g/mol
LogP1.86
Rot. Bonds4

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

6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 137289702) 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-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID137289702
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)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/h2-6,8,13,15H,7,9-11,14H2,1H3,(H,25,26,30)/t15-/m0/s1
InChIKeyHFSONELBVRADEG-HNNXBMFYSA-N
XLogP1.86
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
CID 154568485
6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 137289706
6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 137289680
4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]morpholine-2-carbonitrile
CID 154859618
tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
CID 137291097
2-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]-3H-quinazolin-4-one
CID 135922620
2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 137289698
2-[3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-3H-quinazolin-4-one
CID 135587910
2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 137289702) is 6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@H]1CN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CCN1c1ccc(C#N)cn1.
What is the InChIKey of 6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HFSONELBVRADEG-HNNXBMFYSA-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/h2-6,8,13,15H,7,9-11,14H2,1H3,(H,25,26,30)/t15-/m0/s1.
What are the key properties of 6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 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-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137289702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).