4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid

C22H30FN5O3 — CID 69260370

IUPAC4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid
SMILESCN1CCN(CCCOc2cc3ncnc(C4CCN(C(=O)O)CC4)c3cc2F)CC1
InChIInChI=1S/C22H30FN5O3/c1-26-8-10-27(11-9-26)5-2-12-31-20-14-19-17(13-18(20)23)21(25-15-24-19)16-3-6-28(7-4-16)22(29)30/h13-16H,2-12H2,1H3,(H,29,30)
InChIKeyVFRGIGQVZLGSTB-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.64
Rot. Bonds6

About 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid

4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid (PubChem CID 69260370) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid
PubChem CID69260370
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid
SMILESCN1CCN(CCCOc2cc3ncnc(C4CCN(C(=O)O)CC4)c3cc2F)CC1
InChIInChI=1S/C22H30FN5O3/c1-26-8-10-27(11-9-26)5-2-12-31-20-14-19-17(13-18(20)23)21(25-15-24-19)16-3-6-28(7-4-16)22(29)30/h13-16H,2-12H2,1H3,(H,29,30)
InChIKeyVFRGIGQVZLGSTB-UHFFFAOYSA-N
XLogP2.64
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid (CID 69260370) is 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid is CN1CCN(CCCOc2cc3ncnc(C4CCN(C(=O)O)CC4)c3cc2F)CC1.
What is the InChIKey of 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is VFRGIGQVZLGSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-26-8-10-27(11-9-26)5-2-12-31-20-14-19-17(13-18(20)23)21(25-15-24-19)16-3-6-28(7-4-16)22(29)30/h13-16H,2-12H2,1H3,(H,29,30).
What are the key properties of 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid?
4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 431.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69260370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).