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

C24H23Cl2FN6O — CID 127045115

IUPAC4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine
SMILESCC(Oc1nc(N)nc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H23Cl2FN6O/c1-13(21-18(25)3-4-19(27)22(21)26)34-23-17-10-14(2-5-20(17)31-24(28)32-23)15-11-30-33(12-15)16-6-8-29-9-7-16/h2-5,10-13,16,29H,6-9H2,1H3,(H2,28,31,32)
InChIKeyFXFMWFKZLCRGPK-UHFFFAOYSA-N
MW501.39 g/mol
LogP5.59
Rot. Bonds5

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

4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine (PubChem CID 127045115) has the molecular formula C24H23Cl2FN6O and a molecular weight of 501.39 g/mol. Its IUPAC name is 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine.

Molecular Properties

Compound Name4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine
PubChem CID127045115
Molecular FormulaC24H23Cl2FN6O
Molecular Weight501.39 g/mol
Exact Mass500.13
IUPAC Name4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine
SMILESCC(Oc1nc(N)nc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H23Cl2FN6O/c1-13(21-18(25)3-4-19(27)22(21)26)34-23-17-10-14(2-5-20(17)31-24(28)32-23)15-11-30-33(12-15)16-6-8-29-9-7-16/h2-5,10-13,16,29H,6-9H2,1H3,(H2,28,31,32)
InChIKeyFXFMWFKZLCRGPK-UHFFFAOYSA-N
XLogP5.59
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine?
The IUPAC name of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine (CID 127045115) is 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine.
What is the SMILES notation for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine?
The canonical SMILES for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine is CC(Oc1nc(N)nc2ccc(-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)quinazolin-2-amine?
The InChIKey is FXFMWFKZLCRGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2FN6O/c1-13(21-18(25)3-4-19(27)22(21)26)34-23-17-10-14(2-5-20(17)31-24(28)32-23)15-11-30-33(12-15)16-6-8-29-9-7-16/h2-5,10-13,16,29H,6-9H2,1H3,(H2,28,31,32).
What are the key properties of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine?
4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine has a molecular weight of 501.39 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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)quinazolin-2-amine is sourced from PubChem (CID 127045115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).