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

C27H27ClFN5 — CID 71179847

IUPACN-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(CCCN4CCCCC4)cc23)cc1Cl
InChIInChI=1S/C27H27ClFN5/c28-23-17-21(9-10-24(23)29)31-27-22-16-19(6-5-15-34-13-2-1-3-14-34)8-11-25(22)32-26(33-27)20-7-4-12-30-18-20/h4,7-12,16-18H,1-3,5-6,13-15H2,(H,31,32,33)
InChIKeyKNYCHIWNDJCCHC-UHFFFAOYSA-N
MW476.00 g/mol
LogP6.65
Rot. Bonds7

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

N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71179847) has the molecular formula C27H27ClFN5 and a molecular weight of 476.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71179847
Molecular FormulaC27H27ClFN5
Molecular Weight476.00 g/mol
Exact Mass475.19
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(CCCN4CCCCC4)cc23)cc1Cl
InChIInChI=1S/C27H27ClFN5/c28-23-17-21(9-10-24(23)29)31-27-22-16-19(6-5-15-34-13-2-1-3-14-34)8-11-25(22)32-26(33-27)20-7-4-12-30-18-20/h4,7-12,16-18H,1-3,5-6,13-15H2,(H,31,32,33)
InChIKeyKNYCHIWNDJCCHC-UHFFFAOYSA-N
XLogP6.65
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71179847) is N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine is Fc1ccc(Nc2nc(-c3cccnc3)nc3ccc(CCCN4CCCCC4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is KNYCHIWNDJCCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5/c28-23-17-21(9-10-24(23)29)31-27-22-16-19(6-5-15-34-13-2-1-3-14-34)8-11-25(22)32-26(33-27)20-7-4-12-30-18-20/h4,7-12,16-18H,1-3,5-6,13-15H2,(H,31,32,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 476.00 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71179847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).