N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine

C27H27ClFN5O2 — CID 71180111

IUPACN-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(OCCCCN4CCOCC4)cc23)cc1Cl
InChIInChI=1S/C27H27ClFN5O2/c28-23-16-20(5-7-24(23)29)31-27-22-17-21(36-13-2-1-10-34-11-14-35-15-12-34)6-8-25(22)32-26(33-27)19-4-3-9-30-18-19/h3-9,16-18H,1-2,10-15H2,(H,31,32,33)
InChIKeyQHURMLRKRYUZPN-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.72
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180111) has the molecular formula C27H27ClFN5O2 and a molecular weight of 508.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180111
Molecular FormulaC27H27ClFN5O2
Molecular Weight508.00 g/mol
Exact Mass507.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine
SMILESFc1ccc(Nc2nc(-c3cccnc3)nc3ccc(OCCCCN4CCOCC4)cc23)cc1Cl
InChIInChI=1S/C27H27ClFN5O2/c28-23-16-20(5-7-24(23)29)31-27-22-17-21(36-13-2-1-10-34-11-14-35-15-12-34)6-8-25(22)32-26(33-27)19-4-3-9-30-18-19/h3-9,16-18H,1-2,10-15H2,(H,31,32,33)
InChIKeyQHURMLRKRYUZPN-UHFFFAOYSA-N
XLogP5.72
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine (CID 71180111) is N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine is Fc1ccc(Nc2nc(-c3cccnc3)nc3ccc(OCCCCN4CCOCC4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is QHURMLRKRYUZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c28-23-16-20(5-7-24(23)29)31-27-22-17-21(36-13-2-1-10-34-11-14-35-15-12-34)6-8-25(22)32-26(33-27)19-4-3-9-30-18-19/h3-9,16-18H,1-2,10-15H2,(H,31,32,33).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 508.00 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(4-morpholin-4-ylbutoxy)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).