N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine

C22H22ClFN4O3 — CID 141371506

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine
SMILESCOc1ccc2c(N(OCCN3CC4(COC4)C3)c3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C22H22ClFN4O3/c1-29-16-3-4-17-20(9-16)25-14-26-21(17)28(15-2-5-19(24)18(23)8-15)31-7-6-27-10-22(11-27)12-30-13-22/h2-5,8-9,14H,6-7,10-13H2,1H3
InChIKeyIWQRDIQGFSPTEQ-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.83
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine (PubChem CID 141371506) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine
PubChem CID141371506
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine
SMILESCOc1ccc2c(N(OCCN3CC4(COC4)C3)c3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C22H22ClFN4O3/c1-29-16-3-4-17-20(9-16)25-14-26-21(17)28(15-2-5-19(24)18(23)8-15)31-7-6-27-10-22(11-27)12-30-13-22/h2-5,8-9,14H,6-7,10-13H2,1H3
InChIKeyIWQRDIQGFSPTEQ-UHFFFAOYSA-N
XLogP3.83
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-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

Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
N-(5-chloro-2-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616847
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-propylquinazolin-4-amine
CID 171345695
N-[6-amino-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 10457581
4-(3-chloro-4-fluoro-N-phenylmethoxyanilino)quinazolin-6-ol
CID 141235408
4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine
CID 146268531
N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 11973907
4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-fluoro-6-N-hydroperoxyquinazoline-4,6-diamine
CID 59424262
N-butyl-7-methoxy-N-methylquinazolin-4-amine
CID 21003105
N-(4-chloro-2-fluorophenyl)-7-[2-(3,5-dimethyl-1,2,4-triazol-4-yl)ethoxy]quinazolin-4-amine
CID 150106082
4-N-(4-methoxyphenyl)-4-N-methylquinazoline-4,7-diamine
CID 65337366
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide
CID 78160576

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine (CID 141371506) is N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine is COc1ccc2c(N(OCCN3CC4(COC4)C3)c3ccc(F)c(Cl)c3)ncnc2c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine?
The InChIKey is IWQRDIQGFSPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-29-16-3-4-17-20(9-16)25-14-26-21(17)28(15-2-5-19(24)18(23)8-15)31-7-6-27-10-22(11-27)12-30-13-22/h2-5,8-9,14H,6-7,10-13H2,1H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine has a molecular weight of 444.89 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-N-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 141371506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).