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

C27H28ClF2N7OS — CID 167161533

About 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

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 (PubChem CID 167161533) has the molecular formula C27H28ClF2N7OS and a molecular weight of 572.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167161533
• Molecular Formula: C27H28ClF2N7OS
• Molecular Weight: 572.09 g/mol
• Exact Mass: 571.17
• IUPAC Name: 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
• SMILES: C[C@@H](CN1CCC1)Oc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C27H28ClF2N7OS/c1-13(10-36-7-2-8-36)38-27-34-22-17(25(35-27)37-11-14-3-4-15(12-37)32-14)9-18(28)20(21(22)30)16-5-6-19(29)24-23(16)33-26(31)39-24/h5-6,9,13-15,32H,2-4,7-8,10-12H2,1H3,(H2,31,33)/t13-,14?,15?/m0/s1
• InChIKey: KRDRGBDIHVQGLQ-NFOMZHRRSA-N
• XLogP: 4.83
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.09
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](CN1CCC1)Oc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 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?

The InChIKey is KRDRGBDIHVQGLQ-NFOMZHRRSA-N. The full InChI is InChI=1S/C27H28ClF2N7OS/c1-13(10-36-7-2-8-36)38-27-34-22-17(25(35-27)37-11-14-3-4-15(12-37)32-14)9-18(28)20(21(22)30)16-5-6-19(29)24-23(16)33-26(31)39-24/h5-6,9,13-15,32H,2-4,7-8,10-12H2,1H3,(H2,31,33)/t13-,14?,15?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 572.09 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167161533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).