7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one

C32H35F3N8O2S — CID 167254838

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 167254838) has the molecular formula C32H35F3N8O2S and a molecular weight of 652.75 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 167254838
• Molecular Formula: C32H35F3N8O2S
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.26
• IUPAC Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one
• SMILES: Nc1nc2c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCC6CNC(C6)C5)c4c(=O)n3C3CC3)ccc(F)c2s1
• InChI: InChI=1S/C32H35F3N8O2S/c33-17-11-32(7-1-8-42(32)13-17)15-45-31-39-25-22(28(40-31)41-9-6-16-10-18(14-41)37-12-16)29(44)43(19-2-3-19)26(23(25)35)20-4-5-21(34)27-24(20)38-30(36)46-27/h4-5,16-19,37H,1-3,6-15H2,(H2,36,38)/t16?,17-,18?,32+/m1/s1
• InChIKey: OPRFQTMDPYBUCL-GRBRULESSA-N
• XLogP: 4.41
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one (CID 167254838) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one is Nc1nc2c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCC6CNC(C6)C5)c4c(=O)n3C3CC3)ccc(F)c2s1.

What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is OPRFQTMDPYBUCL-GRBRULESSA-N. The full InChI is InChI=1S/C32H35F3N8O2S/c33-17-11-32(7-1-8-42(32)13-17)15-45-31-39-25-22(28(40-31)41-9-6-16-10-18(14-41)37-12-16)29(44)43(19-2-3-19)26(23(25)35)20-4-5-21(34)27-24(20)38-30(36)46-27/h4-5,16-19,37H,1-3,6-15H2,(H2,36,38)/t16?,17-,18?,32+/m1/s1.

What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one?

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 652.75 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 167254838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).