N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride

C22H27BrClFN4O4S — CID 22478275

IUPACN-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride
SMILESCOC1(Nc2ccc(Br)cc2F)N=CNc2cc(OCCCN3CCS(=O)(=O)CC3)ccc21.Cl
InChIInChI=1S/C22H26BrFN4O4S.ClH/c1-31-22(27-20-6-3-16(23)13-19(20)24)18-5-4-17(14-21(18)25-15-26-22)32-10-2-7-28-8-11-33(29,30)12-9-28;/h3-6,13-15,27H,2,7-12H2,1H3,(H,25,26);1H
InChIKeyPVCSYUIHBGXIBK-UHFFFAOYSA-N
MW577.90 g/mol
LogP3.83
Rot. Bonds8

About N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride

N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride (PubChem CID 22478275) has the molecular formula C22H27BrClFN4O4S and a molecular weight of 577.90 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride
PubChem CID22478275
Molecular FormulaC22H27BrClFN4O4S
Molecular Weight577.90 g/mol
Exact Mass576.06
IUPAC NameN-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride
SMILESCOC1(Nc2ccc(Br)cc2F)N=CNc2cc(OCCCN3CCS(=O)(=O)CC3)ccc21.Cl
InChIInChI=1S/C22H26BrFN4O4S.ClH/c1-31-22(27-20-6-3-16(23)13-19(20)24)18-5-4-17(14-21(18)25-15-26-22)32-10-2-7-28-8-11-33(29,30)12-9-28;/h3-6,13-15,27H,2,7-12H2,1H3,(H,25,26);1H
InChIKeyPVCSYUIHBGXIBK-UHFFFAOYSA-N
XLogP3.83
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.90
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride (CID 22478275) is N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride is COC1(Nc2ccc(Br)cc2F)N=CNc2cc(OCCCN3CCS(=O)(=O)CC3)ccc21.Cl.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride?
The InChIKey is PVCSYUIHBGXIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN4O4S.ClH/c1-31-22(27-20-6-3-16(23)13-19(20)24)18-5-4-17(14-21(18)25-15-26-22)32-10-2-7-28-8-11-33(29,30)12-9-28;/h3-6,13-15,27H,2,7-12H2,1H3,(H,25,26);1H.
What are the key properties of N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride?
N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride has a molecular weight of 577.90 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-7-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-methoxy-1H-quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 22478275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).