4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C24H25ClF2N8S — CID 164903804

IUPAC4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESCN(C)C1CN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4ccc(F)c5sc(N)nc45)c(F)c3n2)C1
InChIInChI=1S/C24H25ClF2N8S/c1-33(2)12-10-35(11-12)24-31-19-14(22(32-24)34-7-5-29-6-8-34)9-15(25)17(18(19)27)13-3-4-16(26)21-20(13)30-23(28)36-21/h3-4,9,12,29H,5-8,10-11H2,1-2H3,(H2,28,30)
InChIKeySWQYXIZITMDWOV-UHFFFAOYSA-N
MW531.04 g/mol
LogP3.58
Rot. Bonds4

About 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 164903804) has the molecular formula C24H25ClF2N8S and a molecular weight of 531.04 g/mol. Its IUPAC name is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
PubChem CID164903804
Molecular FormulaC24H25ClF2N8S
Molecular Weight531.04 g/mol
Exact Mass530.16
IUPAC Name4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESCN(C)C1CN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4ccc(F)c5sc(N)nc45)c(F)c3n2)C1
InChIInChI=1S/C24H25ClF2N8S/c1-33(2)12-10-35(11-12)24-31-19-14(22(32-24)34-7-5-29-6-8-34)9-15(25)17(18(19)27)13-3-4-16(26)21-20(13)30-23(28)36-21/h3-4,9,12,29H,5-8,10-11H2,1-2H3,(H2,28,30)
InChIKeySWQYXIZITMDWOV-UHFFFAOYSA-N
XLogP3.58
TPSA86.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

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
4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
CID 164903933
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-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164903866
4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103022
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
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
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
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-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164878557
1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 170095925
4-[6-chloro-8-fluoro-2-[3-(3-methyl-5-oxa-2,7-diazabicyclo[4.2.1]nonan-7-yl)azetidin-1-yl]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103045

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 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) is 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CN(C)C1CN(c2nc(N3CCNCC3)c3cc(Cl)c(-c4ccc(F)c5sc(N)nc45)c(F)c3n2)C1.
What is the InChIKey of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is SWQYXIZITMDWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N8S/c1-33(2)12-10-35(11-12)24-31-19-14(22(32-24)34-7-5-29-6-8-34)9-15(25)17(18(19)27)13-3-4-16(26)21-20(13)30-23(28)36-21/h3-4,9,12,29H,5-8,10-11H2,1-2H3,(H2,28,30).
What are the key properties of 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 531.04 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164903804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).