4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C27H26ClF4N7OS — CID 167161785

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 167161785) has the molecular formula C27H26ClF4N7OS and a molecular weight of 608.07 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 167161785
• Molecular Formula: C27H26ClF4N7OS
• Molecular Weight: 608.07 g/mol
• Exact Mass: 607.15
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: C[C@@H](CN1CC(F)(F)C1)Oc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C27H26ClF4N7OS/c1-12(7-38-10-27(31,32)11-38)40-26-36-21-16(24(37-26)39-8-13-2-3-14(9-39)34-13)6-17(28)19(20(21)30)15-4-5-18(29)23-22(15)35-25(33)41-23/h4-6,12-14,34H,2-3,7-11H2,1H3,(H2,33,35)/t12-,13?,14?/m0/s1
• InChIKey: DPBCNZUAJNAGCK-HSBZDZAISA-N
• XLogP: 5.08
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.07
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 167161785) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is C[C@@H](CN1CC(F)(F)C1)Oc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is DPBCNZUAJNAGCK-HSBZDZAISA-N. The full InChI is InChI=1S/C27H26ClF4N7OS/c1-12(7-38-10-27(31,32)11-38)40-26-36-21-16(24(37-26)39-8-13-2-3-14(9-39)34-13)6-17(28)19(20(21)30)15-4-5-18(29)23-22(15)35-25(33)41-23/h4-6,12-14,34H,2-3,7-11H2,1H3,(H2,33,35)/t12-,13?,14?/m0/s1.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 608.07 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-1-(3,3-difluoroazetidin-1-yl)propan-2-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167161785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).