6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile

C22H21FN6O3 — CID 162370452

IUPAC6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3=NC(=O)C4C(F)=CC=CC4=N3)C(CO)C2)nc1
InChIInChI=1S/C22H21FN6O3/c23-16-2-1-3-17-21(16)22(32)27-18(26-17)5-7-20(31)29-9-8-28(12-15(29)13-30)19-6-4-14(10-24)11-25-19/h1-4,6,11,15,21,30H,5,7-9,12-13H2
InChIKeyGQZAZMQEPAJAKY-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.16
Rot. Bonds5

About 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370452) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162370452
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3=NC(=O)C4C(F)=CC=CC4=N3)C(CO)C2)nc1
InChIInChI=1S/C22H21FN6O3/c23-16-2-1-3-17-21(16)22(32)27-18(26-17)5-7-20(31)29-9-8-28(12-15(29)13-30)19-6-4-14(10-24)11-25-19/h1-4,6,11,15,21,30H,5,7-9,12-13H2
InChIKeyGQZAZMQEPAJAKY-UHFFFAOYSA-N
XLogP1.16
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 162370452) is 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCC3=NC(=O)C4C(F)=CC=CC4=N3)C(CO)C2)nc1.
What is the InChIKey of 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is GQZAZMQEPAJAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-16-2-1-3-17-21(16)22(32)27-18(26-17)5-7-20(31)29-9-8-28(12-15(29)13-30)19-6-4-14(10-24)11-25-19/h1-4,6,11,15,21,30H,5,7-9,12-13H2.
What are the key properties of 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 436.45 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(5-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162370452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).