1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol

C19H18ClFN4OS — CID 175053931

IUPAC1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol
SMILESC1CN2CC12.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1S
InChIInChI=1S/C15H11ClFN3OS.C4H7N/c1-21-13-6-12-9(5-14(13)22)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8;1-2-5-3-4(1)5/h2-7,22H,1H3,(H,18,19,20);4H,1-3H2
InChIKeyZIYFUNGMPARTOA-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.54
Rot. Bonds3

About 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol

1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol (PubChem CID 175053931) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol.

Molecular Properties

Compound Name1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol
PubChem CID175053931
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol
SMILESC1CN2CC12.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1S
InChIInChI=1S/C15H11ClFN3OS.C4H7N/c1-21-13-6-12-9(5-14(13)22)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8;1-2-5-3-4(1)5/h2-7,22H,1H3,(H,18,19,20);4H,1-3H2
InChIKeyZIYFUNGMPARTOA-UHFFFAOYSA-N
XLogP4.54
TPSA50.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol with MolForge

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Related Compounds

7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-3-methylimidazolidin-2-one
CID 20819661
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-2-one
CID 141440637
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)propoxy]quinazolin-4-amine
CID 71571892
6-(4-anilinocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 69204918

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol?
The IUPAC name of 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol (CID 175053931) is 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol.
What is the SMILES notation for 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol?
The canonical SMILES for 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol is C1CN2CC12.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1S.
What is the InChIKey of 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol?
The InChIKey is ZIYFUNGMPARTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3OS.C4H7N/c1-21-13-6-12-9(5-14(13)22)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8;1-2-5-3-4(1)5/h2-7,22H,1H3,(H,18,19,20);4H,1-3H2.
What are the key properties of 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol?
1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol has a molecular weight of 404.90 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol is sourced from PubChem (CID 175053931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).