1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine

C17H13ClF2N6S — CID 174158216

IUPAC1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine
SMILESNCC(N)c1ncnc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(Cl)cc12
InChIInChI=1S/C17H13ClF2N6S/c18-8-3-7-13(10(22)4-21)24-5-25-14(7)12(20)11(8)6-1-2-9(19)16-15(6)26-17(23)27-16/h1-3,5,10H,4,21-22H2,(H2,23,26)
InChIKeyXYBKSGJBTVFVAV-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.38
Rot. Bonds3

About 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine

1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine (PubChem CID 174158216) has the molecular formula C17H13ClF2N6S and a molecular weight of 406.85 g/mol. Its IUPAC name is 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine
PubChem CID174158216
Molecular FormulaC17H13ClF2N6S
Molecular Weight406.85 g/mol
Exact Mass406.06
IUPAC Name1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine
SMILESNCC(N)c1ncnc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(Cl)cc12
InChIInChI=1S/C17H13ClF2N6S/c18-8-3-7-13(10(22)4-21)24-5-25-14(7)12(20)11(8)6-1-2-9(19)16-15(6)26-17(23)27-16/h1-3,5,10H,4,21-22H2,(H2,23,26)
InChIKeyXYBKSGJBTVFVAV-UHFFFAOYSA-N
XLogP3.38
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]amino]ethyl]-2-chloroacetamide
CID 166489117
4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904192
4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166489183
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-N-(cyanomethyl)azetidine-3-carboxamide
CID 166489218
4-[6-chloro-4-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164878557
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166103021
4-[6-chloro-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-8-fluoro-2-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161745
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[(3R)-3-methylpiperazin-1-yl]quinoline-3-carbonitrile
CID 167065085
1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 175864612
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)propan-2-yloxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161874
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2S)-1-(4,4-difluoropiperidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161856
3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidine-1-carbonitrile
CID 166489946

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine?
The IUPAC name of 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine (CID 174158216) is 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine is NCC(N)c1ncnc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(Cl)cc12.
What is the InChIKey of 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine?
The InChIKey is XYBKSGJBTVFVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N6S/c18-8-3-7-13(10(22)4-21)24-5-25-14(7)12(20)11(8)6-1-2-9(19)16-15(6)26-17(23)27-16/h1-3,5,10H,4,21-22H2,(H2,23,26).
What are the key properties of 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine?
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine has a molecular weight of 406.85 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 174158216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).