[2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate

C25H29F5N4O6S — CID 155687840

About [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate

[2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate (PubChem CID 155687840) has the molecular formula C25H29F5N4O6S and a molecular weight of 608.59 g/mol. Its IUPAC name is [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate.

Molecular Properties

• Compound Name: [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate
• PubChem CID: 155687840
• Molecular Formula: C25H29F5N4O6S
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.17
• IUPAC Name: [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate
• SMILES: COC1(C(=O)N2Cc3nc(C(F)(F)COS(C)(=O)=O)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCOCC1
• InChI: InChI=1S/C25H29F5N4O6S/c1-14(15-5-4-6-16(19(15)26)20(27)28)31-21-17-11-34(23(35)24(38-2)7-9-39-10-8-24)12-18(17)32-22(33-21)25(29,30)13-40-41(3,36)37/h4-6,14,20H,7-13H2,1-3H3,(H,31,32,33)/t14-/m1/s1
• InChIKey: VWBQTSXXOWYARJ-CQSZACIVSA-N
• XLogP: 3.83
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate?

The IUPAC name of [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate (CID 155687840) is [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate.

What is the SMILES notation for [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate?

The canonical SMILES for [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate is COC1(C(=O)N2Cc3nc(C(F)(F)COS(C)(=O)=O)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCOCC1.

What is the InChIKey of [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate?

The InChIKey is VWBQTSXXOWYARJ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29F5N4O6S/c1-14(15-5-4-6-16(19(15)26)20(27)28)31-21-17-11-34(23(35)24(38-2)7-9-39-10-8-24)12-18(17)32-22(33-21)25(29,30)13-40-41(3,36)37/h4-6,14,20H,7-13H2,1-3H3,(H,31,32,33)/t14-/m1/s1.

What are the key properties of [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate?

[2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate has a molecular weight of 608.59 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate is sourced from PubChem (CID 155687840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).