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

C23H21ClF2N6OS — CID 164878557

IUPAC4-[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
SMILESCOc1nc(N2C3CCCC2CNC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C23H21ClF2N6OS/c1-33-23-30-18-13(21(31-23)32-10-3-2-4-11(32)9-28-8-10)7-14(24)16(17(18)26)12-5-6-15(25)20-19(12)29-22(27)34-20/h5-7,10-11,28H,2-4,8-9H2,1H3,(H2,27,29)
InChIKeyXBIUXFVKTGALQN-UHFFFAOYSA-N
MW502.98 g/mol
LogP4.76
Rot. Bonds3

About 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

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 (PubChem CID 164878557) has the molecular formula C23H21ClF2N6OS and a molecular weight of 502.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID164878557
Molecular FormulaC23H21ClF2N6OS
Molecular Weight502.98 g/mol
Exact Mass502.12
IUPAC Name4-[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
SMILESCOc1nc(N2C3CCCC2CNC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C23H21ClF2N6OS/c1-33-23-30-18-13(21(31-23)32-10-3-2-4-11(32)9-28-8-10)7-14(24)16(17(18)26)12-5-6-15(25)20-19(12)29-22(27)34-20/h5-7,10-11,28H,2-4,8-9H2,1H3,(H2,27,29)
InChIKeyXBIUXFVKTGALQN-UHFFFAOYSA-N
XLogP4.76
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-(3,6-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)-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-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-(3,9-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
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167162017
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-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-[2-[(2S)-1-(azetidin-1-yl)propan-2-yl]oxy-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161533
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-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-6,6-difluoro-1,4-diazepan-1-yl]-(3-cyclopropylaziridin-2-yl)methanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168995695
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-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N2C3CCCC2CNC3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 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?
The InChIKey is XBIUXFVKTGALQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6OS/c1-33-23-30-18-13(21(31-23)32-10-3-2-4-11(32)9-28-8-10)7-14(24)16(17(18)26)12-5-6-15(25)20-19(12)29-22(27)34-20/h5-7,10-11,28H,2-4,8-9H2,1H3,(H2,27,29).
What are the key properties of 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?
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 has a molecular weight of 502.98 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164878557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).