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

C22H21FN6O2 — CID 162370448

IUPAC6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCC1=NC(=O)C2C=C(F)C=CC2=N1
InChIInChI=1S/C22H21FN6O2/c1-14-13-28(20-6-2-15(11-24)12-25-20)8-9-29(14)21(30)7-5-19-26-18-4-3-16(23)10-17(18)22(31)27-19/h2-4,6,10,12,14,17H,5,7-9,13H2,1H3/t14-,17?/m0/s1
InChIKeyKAFNTRPQEXKGMP-MBIQTGHCSA-N
MW420.45 g/mol
LogP2.19
Rot. Bonds4

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

6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370448) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162370448
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCC1=NC(=O)C2C=C(F)C=CC2=N1
InChIInChI=1S/C22H21FN6O2/c1-14-13-28(20-6-2-15(11-24)12-25-20)8-9-29(14)21(30)7-5-19-26-18-4-3-16(23)10-17(18)22(31)27-19/h2-4,6,10,12,14,17H,5,7-9,13H2,1H3/t14-,17?/m0/s1
InChIKeyKAFNTRPQEXKGMP-MBIQTGHCSA-N
XLogP2.19
TPSA102.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 162370448) is 6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCC1=NC(=O)C2C=C(F)C=CC2=N1.
What is the InChIKey of 6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KAFNTRPQEXKGMP-MBIQTGHCSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-14-13-28(20-6-2-15(11-24)12-25-20)8-9-29(14)21(30)7-5-19-26-18-4-3-16(23)10-17(18)22(31)27-19/h2-4,6,10,12,14,17H,5,7-9,13H2,1H3/t14-,17?/m0/s1.
What are the key properties of 6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 420.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-[3-(6-fluoro-4-oxo-4aH-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162370448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).