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

C30H33F3N8O2S2 — CID 166533958

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

4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 166533958) has the molecular formula C30H33F3N8O2S2 and a molecular weight of 658.78 g/mol. Its IUPAC name is 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 166533958
• Molecular Formula: C30H33F3N8O2S2
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.21
• IUPAC Name: 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(C3=C(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4S(=O)N3C3CC3)ccc(F)c2s1
• InChI: InChI=1S/C30H33F3N8O2S2/c31-15-10-30(8-1-9-40(30)11-15)14-43-29-37-23-21(33)24(19-6-7-20(32)25-22(19)36-28(34)44-25)41(18-4-5-18)45(42)26(23)27(38-29)39-12-16-2-3-17(13-39)35-16/h6-7,15-18,35H,1-5,8-14H2,(H2,34,36)/t15-,16?,17?,30+,45?/m1/s1
• InChIKey: YOXXXEIIFMSTKE-KXHGEHOUSA-N
• XLogP: 4.00
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 166533958) is 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(C3=C(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4S(=O)N3C3CC3)ccc(F)c2s1.

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

The InChIKey is YOXXXEIIFMSTKE-KXHGEHOUSA-N. The full InChI is InChI=1S/C30H33F3N8O2S2/c31-15-10-30(8-1-9-40(30)11-15)14-43-29-37-23-21(33)24(19-6-7-20(32)25-22(19)36-28(34)44-25)41(18-4-5-18)45(42)26(23)27(38-29)39-12-16-2-3-17(13-39)35-16/h6-7,15-18,35H,1-5,8-14H2,(H2,34,36)/t15-,16?,17?,30+,45?/m1/s1.

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

4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 658.78 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166533958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).