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

C24H23Cl2FN6 — CID 127045268

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H23Cl2FN6/c1-14(22-19(25)3-4-20(27)23(22)26)32-24-18-10-15(2-5-21(18)29-13-30-24)16-11-31-33(12-16)17-6-8-28-9-7-17/h2-5,10-14,17,28H,6-9H2,1H3,(H,29,30,32)
InChIKeyASKRLKQRIAYWSN-UHFFFAOYSA-N
MW485.39 g/mol
LogP6.04
Rot. Bonds5

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

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine (PubChem CID 127045268) has the molecular formula C24H23Cl2FN6 and a molecular weight of 485.39 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
PubChem CID127045268
Molecular FormulaC24H23Cl2FN6
Molecular Weight485.39 g/mol
Exact Mass484.13
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H23Cl2FN6/c1-14(22-19(25)3-4-20(27)23(22)26)32-24-18-10-15(2-5-21(18)29-13-30-24)16-11-31-33(12-16)17-6-8-28-9-7-17/h2-5,10-14,17,28H,6-9H2,1H3,(H,29,30,32)
InChIKeyASKRLKQRIAYWSN-UHFFFAOYSA-N
XLogP6.04
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine (CID 127045268) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine is CC(Nc1ncnc2ccc(-c3cnn(C4CCNCC4)c3)cc12)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine?
The InChIKey is ASKRLKQRIAYWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2FN6/c1-14(22-19(25)3-4-20(27)23(22)26)32-24-18-10-15(2-5-21(18)29-13-30-24)16-11-31-33(12-16)17-6-8-28-9-7-17/h2-5,10-14,17,28H,6-9H2,1H3,(H,29,30,32).
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine has a molecular weight of 485.39 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 127045268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).