3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol

C31H35ClF2N6O2 — CID 175834255

About 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol

3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol (PubChem CID 175834255) has the molecular formula C31H35ClF2N6O2 and a molecular weight of 600.13 g/mol. Its IUPAC name is 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol.

Molecular Properties

• Compound Name: 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol
• PubChem CID: 175834255
• Molecular Formula: C31H35ClF2N6O2
• Molecular Weight: 600.13 g/mol
• Exact Mass: 599.27
• IUPAC Name: 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol
• SMILES: [2H]C1([2H])CC[C@]2(COc3nc(N4CC5CCC4CN5)c4cnc(-c5cc(O)cc(Cl)c5[C@H]5C[C@H]5C)c(F)c4n3)C[C@]([2H])(F)CN12
• InChI: InChI=1S/C31H35ClF2N6O2/c1-16-7-21(16)25-22(8-20(41)9-24(25)32)27-26(34)28-23(12-36-27)29(40-14-18-3-4-19(40)11-35-18)38-30(37-28)42-15-31-5-2-6-39(31)13-17(33)10-31/h8-9,12,16-19,21,35,41H,2-7,10-11,13-15H2,1H3/t16-,17+,18?,19?,21+,31-/m1/s1/i6D2,17D
• InChIKey: OSHNMLUEELZGOF-ZPXUJYKZSA-N
• XLogP: 5.21
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.13
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol?

The IUPAC name of 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol (CID 175834255) is 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol.

What is the SMILES notation for 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol?

The canonical SMILES for 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol is [2H]C1([2H])CC[C@]2(COc3nc(N4CC5CCC4CN5)c4cnc(-c5cc(O)cc(Cl)c5[C@H]5C[C@H]5C)c(F)c4n3)C[C@]([2H])(F)CN12.

What is the InChIKey of 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol?

The InChIKey is OSHNMLUEELZGOF-ZPXUJYKZSA-N. The full InChI is InChI=1S/C31H35ClF2N6O2/c1-16-7-21(16)25-22(8-20(41)9-24(25)32)27-26(34)28-23(12-36-27)29(40-14-18-3-4-19(40)11-35-18)38-30(37-28)42-15-31-5-2-6-39(31)13-17(33)10-31/h8-9,12,16-19,21,35,41H,2-7,10-11,13-15H2,1H3/t16-,17+,18?,19?,21+,31-/m1/s1/i6D2,17D.

What are the key properties of 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol?

3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol has a molecular weight of 600.13 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol is sourced from PubChem (CID 175834255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).