methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate

C25H26ClFN6O6 — CID 177073285

About methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate

methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate (PubChem CID 177073285) has the molecular formula C25H26ClFN6O6 and a molecular weight of 560.97 g/mol. Its IUPAC name is methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 177073285
• Molecular Formula: C25H26ClFN6O6
• Molecular Weight: 560.97 g/mol
• Exact Mass: 560.16
• IUPAC Name: methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N1CC[C@@H](c2nc3c(F)cc(-c4nc(NC5C[C@H]6CO[C@H](O6)[C@H]5O)ncc4Cl)c4c3n2CCO4)C1
• InChI: InChI=1S/C25H26ClFN6O6/c1-36-25(35)32-3-2-11(9-32)22-30-18-15(27)7-13(21-19(18)33(22)4-5-37-21)17-14(26)8-28-24(31-17)29-16-6-12-10-38-23(39-12)20(16)34/h7-8,11-12,16,20,23,34H,2-6,9-10H2,1H3,(H,28,29,31)/t11-,12+,16?,20+,23-/m1/s1
• InChIKey: HJDOCOVTGDVNEL-XRXXPTQPSA-N
• XLogP: 2.52
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.97
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate (CID 177073285) is methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](c2nc3c(F)cc(-c4nc(NC5C[C@H]6CO[C@H](O6)[C@H]5O)ncc4Cl)c4c3n2CCO4)C1.

What is the InChIKey of methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is HJDOCOVTGDVNEL-XRXXPTQPSA-N. The full InChI is InChI=1S/C25H26ClFN6O6/c1-36-25(35)32-3-2-11(9-32)22-30-18-15(27)7-13(21-19(18)33(22)4-5-37-21)17-14(26)8-28-24(31-17)29-16-6-12-10-38-23(39-12)20(16)34/h7-8,11-12,16,20,23,34H,2-6,9-10H2,1H3,(H,28,29,31)/t11-,12+,16?,20+,23-/m1/s1.

What are the key properties of methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate?

methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 560.97 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177073285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).