4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine

C21H15ClF2N6S — CID 162732866

IUPAC4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine
SMILESCc1nn(C2CNC2)c2c1cnc1c(F)c(-c3c(F)ccc4sc(N)nc34)c(Cl)cc12
InChIInChI=1S/C21H15ClF2N6S/c1-8-11-7-27-18-10(20(11)30(29-8)9-5-26-6-9)4-12(22)15(17(18)24)16-13(23)2-3-14-19(16)28-21(25)31-14/h2-4,7,9,26H,5-6H2,1H3,(H2,25,28)
InChIKeyAMQNHHJZISQXQK-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.83
Rot. Bonds2

About 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine

4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine (PubChem CID 162732866) has the molecular formula C21H15ClF2N6S and a molecular weight of 456.91 g/mol. Its IUPAC name is 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine
PubChem CID162732866
Molecular FormulaC21H15ClF2N6S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC Name4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine
SMILESCc1nn(C2CNC2)c2c1cnc1c(F)c(-c3c(F)ccc4sc(N)nc34)c(Cl)cc12
InChIInChI=1S/C21H15ClF2N6S/c1-8-11-7-27-18-10(20(11)30(29-8)9-5-26-6-9)4-12(22)15(17(18)24)16-13(23)2-3-14-19(16)28-21(25)31-14/h2-4,7,9,26H,5-6H2,1H3,(H2,25,28)
InChIKeyAMQNHHJZISQXQK-UHFFFAOYSA-N
XLogP4.83
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(azetidin-3-yl)-8-chloro-6-fluorotriazolo[4,5-c]quinolin-7-yl]-3-fluorophenol
CID 162732864
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-(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[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164878394
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-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904192
4-[6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 171061741
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-(azetidin-3-yl)-4-chloro-3,5-dimethylpyrazole
CID 62784072
4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 171061707
5-chloro-4-methyl-1,3-benzothiazol-2-amine
CID 1180481
6-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 167162168

Frequently Asked Questions

What is the IUPAC name of 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine (CID 162732866) is 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine is Cc1nn(C2CNC2)c2c1cnc1c(F)c(-c3c(F)ccc4sc(N)nc34)c(Cl)cc12.
What is the InChIKey of 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is AMQNHHJZISQXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N6S/c1-8-11-7-27-18-10(20(11)30(29-8)9-5-26-6-9)4-12(22)15(17(18)24)16-13(23)2-3-14-19(16)28-21(25)31-14/h2-4,7,9,26H,5-6H2,1H3,(H2,25,28).
What are the key properties of 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine?
4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 456.91 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(azetidin-3-yl)-8-chloro-6-fluoro-3-methylpyrazolo[4,5-c]quinolin-7-yl]-5-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162732866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).