4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C21H19ClF2N6S — CID 164904192

IUPAC4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESC[C@@H]1CN(c2ncnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)[C@@H](C)CN1
InChIInChI=1S/C21H19ClF2N6S/c1-9-7-30(10(2)6-26-9)20-12-5-13(22)15(16(24)17(12)27-8-28-20)11-3-4-14(23)19-18(11)29-21(25)31-19/h3-5,8-10,26H,6-7H2,1-2H3,(H2,25,29)/t9-,10+/m1/s1
InChIKeySHEWLOLXZSEHSI-ZJUUUORDSA-N
MW460.94 g/mol
LogP4.61
Rot. Bonds2

About 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 164904192) has the molecular formula C21H19ClF2N6S and a molecular weight of 460.94 g/mol. Its IUPAC name is 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
PubChem CID164904192
Molecular FormulaC21H19ClF2N6S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESC[C@@H]1CN(c2ncnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)[C@@H](C)CN1
InChIInChI=1S/C21H19ClF2N6S/c1-9-7-30(10(2)6-26-9)20-12-5-13(22)15(16(24)17(12)27-8-28-20)11-3-4-14(23)19-18(11)29-21(25)31-19/h3-5,8-10,26H,6-7H2,1-2H3,(H2,25,29)/t9-,10+/m1/s1
InChIKeySHEWLOLXZSEHSI-ZJUUUORDSA-N
XLogP4.61
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768851
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-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-N-(cyanomethyl)azetidine-3-carboxamide
CID 166489218
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]ethane-1,2-diamine
CID 174158216
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
4-[6-chloro-4-[(1-ethenylsulfanylazetidin-3-yl)amino]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166489183
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-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164878557
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-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164903804
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-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161921

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 164904192) is 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is C[C@@H]1CN(c2ncnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)[C@@H](C)CN1.
What is the InChIKey of 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is SHEWLOLXZSEHSI-ZJUUUORDSA-N. The full InChI is InChI=1S/C21H19ClF2N6S/c1-9-7-30(10(2)6-26-9)20-12-5-13(22)15(16(24)17(12)27-8-28-20)11-3-4-14(23)19-18(11)29-21(25)31-19/h3-5,8-10,26H,6-7H2,1-2H3,(H2,25,29)/t9-,10+/m1/s1.
What are the key properties of 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 460.94 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164904192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).