N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine

C29H29F2N5O2 — CID 50905278

IUPACN-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine
SMILESCc1c(-c2cncc(F)c2)nc2ccc(F)cc2c1Nc1cc(N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C29H29F2N5O2/c1-19-28(20-14-22(31)18-32-17-20)33-25-4-2-21(30)15-24(25)29(19)34-26-16-23(35-6-10-37-11-7-35)3-5-27(26)36-8-12-38-13-9-36/h2-5,14-18H,6-13H2,1H3,(H,33,34)
InChIKeyDOSJZASATOCOIL-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.30
Rot. Bonds5

About N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine

N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine (PubChem CID 50905278) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine.

Molecular Properties

Compound NameN-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine
PubChem CID50905278
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC NameN-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine
SMILESCc1c(-c2cncc(F)c2)nc2ccc(F)cc2c1Nc1cc(N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C29H29F2N5O2/c1-19-28(20-14-22(31)18-32-17-20)33-25-4-2-21(30)15-24(25)29(19)34-26-16-23(35-6-10-37-11-7-35)3-5-27(26)36-8-12-38-13-9-36/h2-5,14-18H,6-13H2,1H3,(H,33,34)
InChIKeyDOSJZASATOCOIL-UHFFFAOYSA-N
XLogP5.30
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine?
The IUPAC name of N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine (CID 50905278) is N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine.
What is the SMILES notation for N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine?
The canonical SMILES for N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine is Cc1c(-c2cncc(F)c2)nc2ccc(F)cc2c1Nc1cc(N2CCOCC2)ccc1N1CCOCC1.
What is the InChIKey of N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine?
The InChIKey is DOSJZASATOCOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-19-28(20-14-22(31)18-32-17-20)33-25-4-2-21(30)15-24(25)29(19)34-26-16-23(35-6-10-37-11-7-35)3-5-27(26)36-8-12-38-13-9-36/h2-5,14-18H,6-13H2,1H3,(H,33,34).
What are the key properties of N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine?
N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine has a molecular weight of 517.58 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimorpholin-4-ylphenyl)-6-fluoro-2-(5-fluoro-3-pyridinyl)-3-methylquinolin-4-amine is sourced from PubChem (CID 50905278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).