7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine

C23H26BrFN4O3S — CID 167855198

IUPAC7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine
SMILESCOc1ccccc1C1CC(Nc2nc(NC(C)CS(C)(=O)=O)c3ccc(Br)c(F)c3n2)C1
InChIInChI=1S/C23H26BrFN4O3S/c1-13(12-33(3,30)31)26-22-17-8-9-18(24)20(25)21(17)28-23(29-22)27-15-10-14(11-15)16-6-4-5-7-19(16)32-2/h4-9,13-15H,10-12H2,1-3H3,(H2,26,27,28,29)
InChIKeyPXOVQNBSRMKUJO-UHFFFAOYSA-N
MW537.46 g/mol
LogP4.74
Rot. Bonds8

About 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine

7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine (PubChem CID 167855198) has the molecular formula C23H26BrFN4O3S and a molecular weight of 537.46 g/mol. Its IUPAC name is 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine
PubChem CID167855198
Molecular FormulaC23H26BrFN4O3S
Molecular Weight537.46 g/mol
Exact Mass536.09
IUPAC Name7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine
SMILESCOc1ccccc1C1CC(Nc2nc(NC(C)CS(C)(=O)=O)c3ccc(Br)c(F)c3n2)C1
InChIInChI=1S/C23H26BrFN4O3S/c1-13(12-33(3,30)31)26-22-17-8-9-18(24)20(25)21(17)28-23(29-22)27-15-10-14(11-15)16-6-4-5-7-19(16)32-2/h4-9,13-15H,10-12H2,1-3H3,(H2,26,27,28,29)
InChIKeyPXOVQNBSRMKUJO-UHFFFAOYSA-N
XLogP4.74
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-bromophenyl)-N-(1-methylsulfonylpropan-2-yl)cyclobutan-1-amine
CID 64629588
4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
CID 82859860
N-(1-cyclopropylpropan-2-yl)-3-(2-methoxyphenyl)cyclobutan-1-amine
CID 63987431
2-methoxy-N-[3-(2-methoxyphenyl)cyclobutyl]pyridin-3-amine
CID 43721955
3-[[3-(2-methoxyphenyl)cyclobutyl]amino]-2-methylsulfanylbutan-1-ol
CID 106158739
4-iodo-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43635039
methyl 2-[[3-(2-methoxyphenyl)cyclobutyl]amino]propanoate
CID 60780597
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)cyclobutan-1-amine
CID 43633599
2-chloro-N-[3-(2-methoxyphenyl)cyclobutyl]aniline
CID 43633569
N-[(4-bromophenyl)methyl]-3-(2-methoxyphenyl)cyclobutan-1-amine
CID 60779337
4-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-3-methoxyaniline
CID 82859728
3-(2-methoxyphenyl)-N-(1-pyridin-4-ylethyl)cyclobutan-1-amine
CID 43634103

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine?
The IUPAC name of 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine (CID 167855198) is 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine?
The canonical SMILES for 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine is COc1ccccc1C1CC(Nc2nc(NC(C)CS(C)(=O)=O)c3ccc(Br)c(F)c3n2)C1.
What is the InChIKey of 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine?
The InChIKey is PXOVQNBSRMKUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN4O3S/c1-13(12-33(3,30)31)26-22-17-8-9-18(24)20(25)21(17)28-23(29-22)27-15-10-14(11-15)16-6-4-5-7-19(16)32-2/h4-9,13-15H,10-12H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine?
7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine has a molecular weight of 537.46 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-2-N-[3-(2-methoxyphenyl)cyclobutyl]-4-N-(1-methylsulfonylpropan-2-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 167855198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).