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

C29H31F3N8OS — CID 162743171

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 162743171) has the molecular formula C29H31F3N8OS and a molecular weight of 596.68 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[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-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 162743171
• Molecular Formula: C29H31F3N8OS
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.23
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Cc1nc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2sc(N)nc12
• InChI: InChI=1S/C29H31F3N8OS/c1-14-20(18-5-6-19(31)25-22(18)36-27(33)42-25)21(32)23-24(34-14)26(39-11-16-3-4-17(12-39)35-16)38-28(37-23)41-13-29-7-2-8-40(29)10-15(30)9-29/h5-6,15-17,35H,2-4,7-13H2,1H3,(H2,33,36)/t15-,16?,17?,29+/m1/s1
• InChIKey: PVZJMWHGIMLOES-LEXIXNGQSA-N
• XLogP: 4.37
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[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-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 162743171) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[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-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[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-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Cc1nc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2sc(N)nc12.

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

The InChIKey is PVZJMWHGIMLOES-LEXIXNGQSA-N. The full InChI is InChI=1S/C29H31F3N8OS/c1-14-20(18-5-6-19(31)25-22(18)36-27(33)42-25)21(32)23-24(34-14)26(39-11-16-3-4-17(12-39)35-16)38-28(37-23)41-13-29-7-2-8-40(29)10-15(30)9-29/h5-6,15-17,35H,2-4,7-13H2,1H3,(H2,33,36)/t15-,16?,17?,29+/m1/s1.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 596.68 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162743171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).