[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate

C24H25Cl2FN4O4 — CID 167487515

IUPAC[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
SMILESCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CC(OC(=O)NC(C)(C)C)C1
InChIInChI=1S/C24H25Cl2FN4O4/c1-24(2,3)31-23(32)35-13-7-12(8-13)34-19-9-14-17(10-18(19)33-4)28-11-29-22(14)30-16-6-5-15(25)20(26)21(16)27/h5-6,9-13H,7-8H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyJGHPAUMWGJMWOA-UHFFFAOYSA-N
MW523.39 g/mol
LogP6.26
Rot. Bonds6

About [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate

[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate (PubChem CID 167487515) has the molecular formula C24H25Cl2FN4O4 and a molecular weight of 523.39 g/mol. Its IUPAC name is [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
PubChem CID167487515
Molecular FormulaC24H25Cl2FN4O4
Molecular Weight523.39 g/mol
Exact Mass522.12
IUPAC Name[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
SMILESCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CC(OC(=O)NC(C)(C)C)C1
InChIInChI=1S/C24H25Cl2FN4O4/c1-24(2,3)31-23(32)35-13-7-12(8-13)34-19-9-14-17(10-18(19)33-4)28-11-29-22(14)30-16-6-5-15(25)20(26)21(16)27/h5-6,9-13H,7-8H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyJGHPAUMWGJMWOA-UHFFFAOYSA-N
XLogP6.26
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.39
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
CID 167487807
(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
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925
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
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
CID 167487622
1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
CID 162325377
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid
CID 69229794
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 155267085
(3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 66838674

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate (CID 167487515) is [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate is COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CC(OC(=O)NC(C)(C)C)C1.
What is the InChIKey of [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate?
The InChIKey is JGHPAUMWGJMWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O4/c1-24(2,3)31-23(32)35-13-7-12(8-13)34-19-9-14-17(10-18(19)33-4)28-11-29-22(14)30-16-6-5-15(25)20(26)21(16)27/h5-6,9-13H,7-8H2,1-4H3,(H,31,32)(H,28,29,30).
What are the key properties of [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate?
[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate has a molecular weight of 523.39 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 167487515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).