4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C31H33F3N8O2S — CID 162743112

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 162743112) has the molecular formula C31H33F3N8O2S and a molecular weight of 638.72 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 162743112
• Molecular Formula: C31H33F3N8O2S
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.24
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3c(C4COC4)nc4c(N5C6CCC5CNC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C31H33F3N8O2S/c32-16-8-31(6-1-7-41(31)11-16)14-44-30-39-25-22(34)21(19-4-5-20(33)27-24(19)38-29(35)45-27)23(15-12-43-13-15)37-26(25)28(40-30)42-17-2-3-18(42)10-36-9-17/h4-5,15-18,36H,1-3,6-14H2,(H2,35,38)/t16-,17?,18?,31+/m1/s1
• InChIKey: VPWBRSLLEKCUOU-ZYCIAXEGSA-N
• XLogP: 4.17
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 162743112) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(C4COC4)nc4c(N5C6CCC5CNC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is VPWBRSLLEKCUOU-ZYCIAXEGSA-N. The full InChI is InChI=1S/C31H33F3N8O2S/c32-16-8-31(6-1-7-41(31)11-16)14-44-30-39-25-22(34)21(19-4-5-20(33)27-24(19)38-29(35)45-27)23(15-12-43-13-15)37-26(25)28(40-30)42-17-2-3-18(42)10-36-9-17/h4-5,15-18,36H,1-3,6-14H2,(H2,35,38)/t16-,17?,18?,31+/m1/s1.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 638.72 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162743112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).