6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C22H21FN6O2 — CID 137289680

IUPAC6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCc1nc2cccc(F)c2c(=O)[nH]1
InChIInChI=1S/C22H21FN6O2/c1-14-13-28(19-7-5-15(11-24)12-25-19)9-10-29(14)20(30)8-6-18-26-17-4-2-3-16(23)21(17)22(31)27-18/h2-5,7,12,14H,6,8-10,13H2,1H3,(H,26,27,31)/t14-/m0/s1
InChIKeyDUFXFZVTFQWSQI-AWEZNQCLSA-N
MW420.45 g/mol
LogP2.00
Rot. Bonds4

About 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 137289680) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID137289680
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCc1nc2cccc(F)c2c(=O)[nH]1
InChIInChI=1S/C22H21FN6O2/c1-14-13-28(19-7-5-15(11-24)12-25-19)9-10-29(14)20(30)8-6-18-26-17-4-2-3-16(23)21(17)22(31)27-18/h2-5,7,12,14H,6,8-10,13H2,1H3,(H,26,27,31)/t14-/m0/s1
InChIKeyDUFXFZVTFQWSQI-AWEZNQCLSA-N
XLogP2.00
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

6-[(2S)-2-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 137289702
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
6-[4-[3-(8-methyl-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 137289706
6-[4-[4-(5-acetylthiophen-2-yl)butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71009945
5-[4-(5-cyano-2-pyridinyl)-2-methylpiperazin-1-yl]-N'-hydroxy-5-oxopentanimidamide;6-[4-(4-isocyanobutanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 172942383
4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 178142640
6-[4-[2,2-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 53327860
tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
CID 137291097
3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
CID 154568485
6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 100838375
2-butyl-5-fluoro-3H-quinazolin-4-one
CID 137190136
6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 74241541

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 137289680) is 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCc1nc2cccc(F)c2c(=O)[nH]1.
What is the InChIKey of 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is DUFXFZVTFQWSQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-14-13-28(19-7-5-15(11-24)12-25-19)9-10-29(14)20(30)8-6-18-26-17-4-2-3-16(23)21(17)22(31)27-18/h2-5,7,12,14H,6,8-10,13H2,1H3,(H,26,27,31)/t14-/m0/s1.
What are the key properties of 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 420.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137289680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).