N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine

C20H17Cl2F3N4O2 — CID 155669690

IUPACN-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine
SMILESFc1c(Nc2ncnc3cc(OC(F)F)c(OC4CCNCC4)cc23)ccc(Cl)c1Cl
InChIInChI=1S/C20H17Cl2F3N4O2/c21-12-1-2-13(18(23)17(12)22)29-19-11-7-15(30-10-3-5-26-6-4-10)16(31-20(24)25)8-14(11)27-9-28-19/h1-2,7-10,20,26H,3-6H2,(H,27,28,29)
InChIKeyFGQRSBHWAJWCFM-UHFFFAOYSA-N
MW473.28 g/mol
LogP5.55
Rot. Bonds6

About N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine

N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine (PubChem CID 155669690) has the molecular formula C20H17Cl2F3N4O2 and a molecular weight of 473.28 g/mol. Its IUPAC name is N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine
PubChem CID155669690
Molecular FormulaC20H17Cl2F3N4O2
Molecular Weight473.28 g/mol
Exact Mass472.07
IUPAC NameN-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine
SMILESFc1c(Nc2ncnc3cc(OC(F)F)c(OC4CCNCC4)cc23)ccc(Cl)c1Cl
InChIInChI=1S/C20H17Cl2F3N4O2/c21-12-1-2-13(18(23)17(12)22)29-19-11-7-15(30-10-3-5-26-6-4-10)16(31-20(24)25)8-14(11)27-9-28-19/h1-2,7-10,20,26H,3-6H2,(H,27,28,29)
InChIKeyFGQRSBHWAJWCFM-UHFFFAOYSA-N
XLogP5.55
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.28
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 155266906
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925
6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 167424492
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine;hydrochloride
CID 68906665
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-4-yloxyquinolin-4-amine
CID 155669681
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
CID 167487622
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]oxy]-N-(3-chloro-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
CID 174819906
N-(3-chloro-2,5-difluorophenyl)-7-methoxy-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-amine
CID 68750156
N-(3,4-dichloro-2-fluorophenyl)-6-piperazin-1-ylquinazolin-4-amine
CID 166539801
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine?
The IUPAC name of N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine (CID 155669690) is N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine.
What is the SMILES notation for N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine?
The canonical SMILES for N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine is Fc1c(Nc2ncnc3cc(OC(F)F)c(OC4CCNCC4)cc23)ccc(Cl)c1Cl.
What is the InChIKey of N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine?
The InChIKey is FGQRSBHWAJWCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O2/c21-12-1-2-13(18(23)17(12)22)29-19-11-7-15(30-10-3-5-26-6-4-10)16(31-20(24)25)8-14(11)27-9-28-19/h1-2,7-10,20,26H,3-6H2,(H,27,28,29).
What are the key properties of N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine?
N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine has a molecular weight of 473.28 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine is sourced from PubChem (CID 155669690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).