4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile

C19H20N6O — CID 35870212

IUPAC4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](N3CCN(c4ncccn4)CC3)C2=O)cc1
InChIInChI=1S/C19H20N6O/c20-14-15-2-4-16(5-3-15)25-9-6-17(18(25)26)23-10-12-24(13-11-23)19-21-7-1-8-22-19/h1-5,7-8,17H,6,9-13H2/t17-/m0/s1
InChIKeyMVSDTESCESPCPU-KRWDZBQOSA-N
MW348.41 g/mol
LogP1.28
Rot. Bonds3

About 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile

4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile (PubChem CID 35870212) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile
PubChem CID35870212
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](N3CCN(c4ncccn4)CC3)C2=O)cc1
InChIInChI=1S/C19H20N6O/c20-14-15-2-4-16(5-3-15)25-9-6-17(18(25)26)23-10-12-24(13-11-23)19-21-7-1-8-22-19/h1-5,7-8,17H,6,9-13H2/t17-/m0/s1
InChIKeyMVSDTESCESPCPU-KRWDZBQOSA-N
XLogP1.28
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile
CID 124624544
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4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
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4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile
CID 94870898
4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 86914943
1-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
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4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
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4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile
CID 126893849
1-phenyl-3-[4-(1,2,4-thiadiazol-5-yl)piperazin-1-yl]pyrrolidin-2-one
CID 122133822
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 99808444
4-[3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile (CID 35870212) is 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CC[C@H](N3CCN(c4ncccn4)CC3)C2=O)cc1.
What is the InChIKey of 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is MVSDTESCESPCPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N6O/c20-14-15-2-4-16(5-3-15)25-9-6-17(18(25)26)23-10-12-24(13-11-23)19-21-7-1-8-22-19/h1-5,7-8,17H,6,9-13H2/t17-/m0/s1.
What are the key properties of 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile?
4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 35870212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).