N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide

C26H31FN4O4S — CID 86718040

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide
SMILESCOc1cc2c(-c3ccc(NS(=O)(=O)C4CC4)cc3F)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C26H31FN4O4S/c1-34-24-15-21-23(16-25(24)35-13-5-12-31-10-3-2-4-11-31)28-17-29-26(21)20-9-6-18(14-22(20)27)30-36(32,33)19-7-8-19/h6,9,14-17,19,30H,2-5,7-8,10-13H2,1H3
InChIKeyZXBGPZNXCICUPA-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.60
Rot. Bonds10

About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide (PubChem CID 86718040) has the molecular formula C26H31FN4O4S and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide
PubChem CID86718040
Molecular FormulaC26H31FN4O4S
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide
SMILESCOc1cc2c(-c3ccc(NS(=O)(=O)C4CC4)cc3F)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C26H31FN4O4S/c1-34-24-15-21-23(16-25(24)35-13-5-12-31-10-3-2-4-11-31)28-17-29-26(21)20-9-6-18(14-22(20)27)30-36(32,33)19-7-8-19/h6,9,14-17,19,30H,2-5,7-8,10-13H2,1H3
InChIKeyZXBGPZNXCICUPA-UHFFFAOYSA-N
XLogP4.60
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide (CID 86718040) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide is COc1cc2c(-c3ccc(NS(=O)(=O)C4CC4)cc3F)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is ZXBGPZNXCICUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4S/c1-34-24-15-21-23(16-25(24)35-13-5-12-31-10-3-2-4-11-31)28-17-29-26(21)20-9-6-18(14-22(20)27)30-36(32,33)19-7-8-19/h6,9,14-17,19,30H,2-5,7-8,10-13H2,1H3.
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 514.62 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 86718040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).