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

C21H17ClF2N6S — CID 167161745

IUPAC4-[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
SMILESCc1nc(N2C3CNCC2C3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C21H17ClF2N6S/c1-8-27-17-12(20(28-8)30-9-4-10(30)7-26-6-9)5-13(22)15(16(17)24)11-2-3-14(23)19-18(11)29-21(25)31-19/h2-3,5,9-10,26H,4,6-7H2,1H3,(H2,25,29)
InChIKeyXXUVFVVRNNLLNH-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.28
Rot. Bonds2

About 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

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 (PubChem CID 167161745) has the molecular formula C21H17ClF2N6S and a molecular weight of 458.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167161745
Molecular FormulaC21H17ClF2N6S
Molecular Weight458.93 g/mol
Exact Mass458.09
IUPAC Name4-[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
SMILESCc1nc(N2C3CNCC2C3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C21H17ClF2N6S/c1-8-27-17-12(20(28-8)30-9-4-10(30)7-26-6-9)5-13(22)15(16(17)24)11-2-3-14(23)19-18(11)29-21(25)31-19/h2-3,5,9-10,26H,4,6-7H2,1H3,(H2,25,29)
InChIKeyXXUVFVVRNNLLNH-UHFFFAOYSA-N
XLogP4.28
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164903804
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-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166103103
3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile
CID 164878772
4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164878668
4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164904117
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
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-N-(cyanomethyl)azetidine-3-carboxamide
CID 166489218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N2C3CNCC2C3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 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?
The InChIKey is XXUVFVVRNNLLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6S/c1-8-27-17-12(20(28-8)30-9-4-10(30)7-26-6-9)5-13(22)15(16(17)24)11-2-3-14(23)19-18(11)29-21(25)31-19/h2-3,5,9-10,26H,4,6-7H2,1H3,(H2,25,29).
What are the key properties of 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?
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 has a molecular weight of 458.93 g/mol, XLogP of 4.28, 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-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-8-fluoro-2-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167161745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).