N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine

C27H27ClFN5O — CID 71180175

IUPACN-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(OCCCN4CCCCC4)cc23)cc1Cl
InChIInChI=1S/C27H27ClFN5O/c28-23-16-20(7-9-24(23)29)31-27-22-17-21(35-15-5-14-34-12-2-1-3-13-34)8-10-25(22)32-26(33-27)19-6-4-11-30-18-19/h4,6-11,16-18H,1-3,5,12-15H2,(H,31,32,33)
InChIKeyZUDCVPBZPQYSJK-UHFFFAOYSA-N
MW492.00 g/mol
LogP6.48
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180175) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180175
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(OCCCN4CCCCC4)cc23)cc1Cl
InChIInChI=1S/C27H27ClFN5O/c28-23-16-20(7-9-24(23)29)31-27-22-17-21(35-15-5-14-34-12-2-1-3-13-34)8-10-25(22)32-26(33-27)19-6-4-11-30-18-19/h4,6-11,16-18H,1-3,5,12-15H2,(H,31,32,33)
InChIKeyZUDCVPBZPQYSJK-UHFFFAOYSA-N
XLogP6.48
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 56.48
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 N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine (CID 71180175) is N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine is Fc1ccc(Nc2nc(-c3cccnc3)nc3ccc(OCCCN4CCCCC4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is ZUDCVPBZPQYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c28-23-16-20(7-9-24(23)29)31-27-22-17-21(35-15-5-14-34-12-2-1-3-13-34)8-10-25(22)32-26(33-27)19-6-4-11-30-18-19/h4,6-11,16-18H,1-3,5,12-15H2,(H,31,32,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 492.00 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropoxy)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).