4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile

C21H21N7O — CID 133354904

IUPAC4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H21N7O/c22-14-16-15-26-18-5-2-1-4-17(18)20(16)23-9-6-19(29)27-10-12-28(13-11-27)21-24-7-3-8-25-21/h1-5,7-8,15H,6,9-13H2,(H,23,26)
InChIKeyHZNSBQRQHNRCLN-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.05
Rot. Bonds5

About 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile

4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile (PubChem CID 133354904) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile
PubChem CID133354904
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H21N7O/c22-14-16-15-26-18-5-2-1-4-17(18)20(16)23-9-6-19(29)27-10-12-28(13-11-27)21-24-7-3-8-25-21/h1-5,7-8,15H,6,9-13H2,(H,23,26)
InChIKeyHZNSBQRQHNRCLN-UHFFFAOYSA-N
XLogP2.05
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile with MolForge

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Related Compounds

3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
CID 133354950
3-[(3-cyanoquinolin-4-yl)amino]propanamide
CID 43669033
3-[(2-phenylquinazolin-4-yl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 133285501
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
2-chloro-N-[2-[(3-cyanoquinolin-4-yl)amino]ethyl]benzamide
CID 133316214
4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile
CID 119108490
2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile
CID 60500892
4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 61463091
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262

Frequently Asked Questions

What is the IUPAC name of 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile (CID 133354904) is 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile?
The InChIKey is HZNSBQRQHNRCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c22-14-16-15-26-18-5-2-1-4-17(18)20(16)23-9-6-19(29)27-10-12-28(13-11-27)21-24-7-3-8-25-21/h1-5,7-8,15H,6,9-13H2,(H,23,26).
What are the key properties of 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile?
4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile has a molecular weight of 387.45 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 133354904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).