4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine

C31H35F3N8OS2 — CID 166533737

About 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 166533737) has the molecular formula C31H35F3N8OS2 and a molecular weight of 656.80 g/mol. Its IUPAC name is 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 166533737
• Molecular Formula: C31H35F3N8OS2
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.23
• IUPAC Name: 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(C3=C(F)c4nc(OC[C@@]56CCCN5CC(F)C6)nc(N5CC6CCC(C5)N6)c4SN3C3CCC3)ccc(F)c2s1
• InChI: InChI=1S/C31H35F3N8OS2/c32-16-11-31(9-2-10-41(31)12-16)15-43-30-38-24-22(34)25(20-7-8-21(33)26-23(20)37-29(35)44-26)42(19-3-1-4-19)45-27(24)28(39-30)40-13-17-5-6-18(14-40)36-17/h7-8,16-19,36H,1-6,9-15H2,(H2,35,37)/t16?,17?,18?,31-/m0/s1
• InChIKey: ULFRPQAUPGBORE-MTYZCAGKSA-N
• XLogP: 5.37
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 166533737) is 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(C3=C(F)c4nc(OC[C@@]56CCCN5CC(F)C6)nc(N5CC6CCC(C5)N6)c4SN3C3CCC3)ccc(F)c2s1.

What is the InChIKey of 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is ULFRPQAUPGBORE-MTYZCAGKSA-N. The full InChI is InChI=1S/C31H35F3N8OS2/c32-16-11-31(9-2-10-41(31)12-16)15-43-30-38-24-22(34)25(20-7-8-21(33)26-23(20)37-29(35)44-26)42(19-3-1-4-19)45-27(24)28(39-30)40-13-17-5-6-18(14-40)36-17/h7-8,16-19,36H,1-6,9-15H2,(H2,35,37)/t16?,17?,18?,31-/m0/s1.

What are the key properties of 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 656.80 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166533737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).