7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine

C23H23BrFN5O — CID 165120608

IUPAC7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine
SMILESC[C@H](Oc1cc(Br)cc2ncnc(Nc3ccc4ncccc4c3F)c12)[C@H](C)N(C)C
InChIInChI=1S/C23H23BrFN5O/c1-13(30(3)4)14(2)31-20-11-15(24)10-19-21(20)23(28-12-27-19)29-18-8-7-17-16(22(18)25)6-5-9-26-17/h5-14H,1-4H3,(H,27,28,29)/t13-,14-/m0/s1
InChIKeyQYTBCFWSJVPKBK-KBPBESRZSA-N
MW484.37 g/mol
LogP5.54
Rot. Bonds6

About 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine

7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine (PubChem CID 165120608) has the molecular formula C23H23BrFN5O and a molecular weight of 484.37 g/mol. Its IUPAC name is 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine
PubChem CID165120608
Molecular FormulaC23H23BrFN5O
Molecular Weight484.37 g/mol
Exact Mass483.11
IUPAC Name7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine
SMILESC[C@H](Oc1cc(Br)cc2ncnc(Nc3ccc4ncccc4c3F)c12)[C@H](C)N(C)C
InChIInChI=1S/C23H23BrFN5O/c1-13(30(3)4)14(2)31-20-11-15(24)10-19-21(20)23(28-12-27-19)29-18-8-7-17-16(22(18)25)6-5-9-26-17/h5-14H,1-4H3,(H,27,28,29)/t13-,14-/m0/s1
InChIKeyQYTBCFWSJVPKBK-KBPBESRZSA-N
XLogP5.54
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120699
7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine
CID 165120441
7-bromo-N-(5-fluoroquinolin-6-yl)-5-[(3R)-1-methylpiperidin-3-yl]oxyquinazolin-4-amine
CID 165120430
7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
CID 165120623
ethane;2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropanamide
CID 165120415
1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-2-one
CID 165120308
7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine
CID 165120405
2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol
CID 165120302
(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 165120670
7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine
CID 172621887
N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
CID 165120613
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-[(3S)-3-methoxypyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-amine
CID 165120541

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine?
The IUPAC name of 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine (CID 165120608) is 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine.
What is the SMILES notation for 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine?
The canonical SMILES for 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine is C[C@H](Oc1cc(Br)cc2ncnc(Nc3ccc4ncccc4c3F)c12)[C@H](C)N(C)C.
What is the InChIKey of 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine?
The InChIKey is QYTBCFWSJVPKBK-KBPBESRZSA-N. The full InChI is InChI=1S/C23H23BrFN5O/c1-13(30(3)4)14(2)31-20-11-15(24)10-19-21(20)23(28-12-27-19)29-18-8-7-17-16(22(18)25)6-5-9-26-17/h5-14H,1-4H3,(H,27,28,29)/t13-,14-/m0/s1.
What are the key properties of 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine?
7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine has a molecular weight of 484.37 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine is sourced from PubChem (CID 165120608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).