N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

C22H21ClFN3O4 — CID 143534857

IUPACN-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc(OC4CCOC4)c(O[C@H]4CCOC4)cc23)cc1Cl
InChIInChI=1S/C22H21ClFN3O4/c23-17-7-13(1-2-18(17)24)27-22-16-8-20(30-14-3-5-28-10-14)21(9-19(16)25-12-26-22)31-15-4-6-29-11-15/h1-2,7-9,12,14-15H,3-6,10-11H2,(H,25,26,27)/t14-,15?/m0/s1
InChIKeyDPKGTDFRWRBJKI-MLCCFXAWSA-N
MW445.88 g/mol
LogP4.50
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (PubChem CID 143534857) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
PubChem CID143534857
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESFc1ccc(Nc2ncnc3cc(OC4CCOC4)c(O[C@H]4CCOC4)cc23)cc1Cl
InChIInChI=1S/C22H21ClFN3O4/c23-17-7-13(1-2-18(17)24)27-22-16-8-20(30-14-3-5-28-10-14)21(9-19(16)25-12-26-22)31-15-4-6-29-11-15/h1-2,7-9,12,14-15H,3-6,10-11H2,(H,25,26,27)/t14-,15?/m0/s1
InChIKeyDPKGTDFRWRBJKI-MLCCFXAWSA-N
XLogP4.50
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]formamide
CID 154631182
4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxy-6-N-piperidin-4-ylquinazoline-4,6-diamine
CID 122422259
1-amino-3-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]urea
CID 174996184
[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
CID 69436478
2-[2-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxyethylamino]acetaldehyde
CID 91214199
(3S)-3-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]pyrrolidine-1-carboxylic acid
CID 122422254
N-(3-chloro-2-fluorophenyl)-6,7-bis(oxolan-3-yloxy)quinazolin-4-amine
CID 24743956
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66670160
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66780352
N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946137
4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one
CID 90923384

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (CID 143534857) is N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is Fc1ccc(Nc2ncnc3cc(OC4CCOC4)c(O[C@H]4CCOC4)cc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The InChIKey is DPKGTDFRWRBJKI-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c23-17-7-13(1-2-18(17)24)27-22-16-8-20(30-14-3-5-28-10-14)21(9-19(16)25-12-26-22)31-15-4-6-29-11-15/h1-2,7-9,12,14-15H,3-6,10-11H2,(H,25,26,27)/t14-,15?/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine has a molecular weight of 445.88 g/mol, XLogP of 4.50, 6 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)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 143534857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).