4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline

C24H22Cl2FN5O — CID 127045269

IUPAC4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline
SMILESCC(Oc1ncnc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN5O/c1-14(22-19(25)3-4-20(27)23(22)26)33-24-18-10-15(2-5-21(18)29-13-30-24)16-11-31-32(12-16)17-6-8-28-9-7-17/h2-5,10-14,17,28H,6-9H2,1H3
InChIKeyXJOCWGAFWBDOEW-UHFFFAOYSA-N
MW486.38 g/mol
LogP6.00
Rot. Bonds5

About 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline

4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline (PubChem CID 127045269) has the molecular formula C24H22Cl2FN5O and a molecular weight of 486.38 g/mol. Its IUPAC name is 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline
PubChem CID127045269
Molecular FormulaC24H22Cl2FN5O
Molecular Weight486.38 g/mol
Exact Mass485.12
IUPAC Name4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline
SMILESCC(Oc1ncnc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN5O/c1-14(22-19(25)3-4-20(27)23(22)26)33-24-18-10-15(2-5-21(18)29-13-30-24)16-11-31-32(12-16)17-6-8-28-9-7-17/h2-5,10-14,17,28H,6-9H2,1H3
InChIKeyXJOCWGAFWBDOEW-UHFFFAOYSA-N
XLogP6.00
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline with MolForge

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

Launch Full Analysis

Related Compounds

CID 52936833
CID 52936833
CID 52936830
CID 52936830
CID 24951595
CID 24951595
CID 155924137
CID 155924137
CID 59837713
CID 59837713
CID 59837795
CID 59837795
CID 68982457
CID 68982457
CID 122648770
CID 122648770
CID 71461892
CID 71461892
CID 127045115
CID 127045115
CID 127043545
CID 127043545
CID 67021253
CID 67021253

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline (CID 127045269) is 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline is CC(Oc1ncnc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline?
The InChIKey is XJOCWGAFWBDOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O/c1-14(22-19(25)3-4-20(27)23(22)26)33-24-18-10-15(2-5-21(18)29-13-30-24)16-11-31-32(12-16)17-6-8-28-9-7-17/h2-5,10-14,17,28H,6-9H2,1H3.
What are the key properties of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline?
4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline has a molecular weight of 486.38 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 127045269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).