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

C29H33ClFN9OS — CID 166103045

About 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

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 (PubChem CID 166103045) has the molecular formula C29H33ClFN9OS and a molecular weight of 610.16 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166103045
• Molecular Formula: C29H33ClFN9OS
• Molecular Weight: 610.16 g/mol
• Exact Mass: 609.22
• IUPAC Name: 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
• SMILES: CC1COC2CC(CN2C2CN(c3nc(N4CCNCC4)c4cc(Cl)c(-c5cccc6sc(N)nc56)c(F)c4n3)C2)N1
• InChI: InChI=1S/C29H33ClFN9OS/c1-15-14-41-22-9-16(34-15)11-40(22)17-12-39(13-17)29-36-26-19(27(37-29)38-7-5-33-6-8-38)10-20(30)23(24(26)31)18-3-2-4-21-25(18)35-28(32)42-21/h2-4,10,15-17,22,33-34H,5-9,11-14H2,1H3,(H2,32,35)
• InChIKey: MJGYLFVZNQLURU-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.16
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1COC2CC(CN2C2CN(c3nc(N4CCNCC4)c4cc(Cl)c(-c5cccc6sc(N)nc56)c(F)c4n3)C2)N1.

What is the InChIKey of 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?

The InChIKey is MJGYLFVZNQLURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN9OS/c1-15-14-41-22-9-16(34-15)11-40(22)17-12-39(13-17)29-36-26-19(27(37-29)38-7-5-33-6-8-38)10-20(30)23(24(26)31)18-3-2-4-21-25(18)35-28(32)42-21/h2-4,10,15-17,22,33-34H,5-9,11-14H2,1H3,(H2,32,35).

What are the key properties of 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?

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 has a molecular weight of 610.16 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166103045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).