6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine

C27H26ClFN4O3S — CID 122437177

IUPAC6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine
SMILESCOc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(OC)c(SC4CNC4)cc23)cc1OC
InChIInChI=1S/C27H26ClFN4O3S/c1-34-23-7-4-16(8-24(23)35-2)14-33(17-5-6-21(29)20(28)9-17)27-19-10-26(37-18-12-30-13-18)25(36-3)11-22(19)31-15-32-27/h4-11,15,18,30H,12-14H2,1-3H3
InChIKeyOYBFAWCHORCUEO-UHFFFAOYSA-N
MW541.05 g/mol
LogP5.85
Rot. Bonds9

About 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine

6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine (PubChem CID 122437177) has the molecular formula C27H26ClFN4O3S and a molecular weight of 541.05 g/mol. Its IUPAC name is 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine
PubChem CID122437177
Molecular FormulaC27H26ClFN4O3S
Molecular Weight541.05 g/mol
Exact Mass540.14
IUPAC Name6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine
SMILESCOc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(OC)c(SC4CNC4)cc23)cc1OC
InChIInChI=1S/C27H26ClFN4O3S/c1-34-23-7-4-16(8-24(23)35-2)14-33(17-5-6-21(29)20(28)9-17)27-19-10-26(37-18-12-30-13-18)25(36-3)11-22(19)31-15-32-27/h4-11,15,18,30H,12-14H2,1-3H3
InChIKeyOYBFAWCHORCUEO-UHFFFAOYSA-N
XLogP5.85
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine (CID 122437177) is 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine is COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(OC)c(SC4CNC4)cc23)cc1OC.
What is the InChIKey of 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine?
The InChIKey is OYBFAWCHORCUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3S/c1-34-23-7-4-16(8-24(23)35-2)14-33(17-5-6-21(29)20(28)9-17)27-19-10-26(37-18-12-30-13-18)25(36-3)11-22(19)31-15-32-27/h4-11,15,18,30H,12-14H2,1-3H3.
What are the key properties of 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine?
6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine has a molecular weight of 541.05 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylsulfanyl)-N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 122437177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).