2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione

C30H28ClF2N5O5 — CID 155687763

About 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione

2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione (PubChem CID 155687763) has the molecular formula C30H28ClF2N5O5 and a molecular weight of 612.03 g/mol. Its IUPAC name is 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione
• PubChem CID: 155687763
• Molecular Formula: C30H28ClF2N5O5
• Molecular Weight: 612.03 g/mol
• Exact Mass: 611.17
• IUPAC Name: 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione
• SMILES: COC1(C(=O)N2Cc3nc(Cl)nc(NCc4cccc(C(F)(F)CN5C(=O)c6ccccc6C5=O)c4)c3C2)CCOCC1
• InChI: InChI=1S/C30H28ClF2N5O5/c1-42-29(9-11-43-12-10-29)27(41)37-15-22-23(16-37)35-28(31)36-24(22)34-14-18-5-4-6-19(13-18)30(32,33)17-38-25(39)20-7-2-3-8-21(20)26(38)40/h2-8,13H,9-12,14-17H2,1H3,(H,34,35,36)
• InChIKey: ZPYDFFUQFOBGIY-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.03
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione (CID 155687763) is 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione is COC1(C(=O)N2Cc3nc(Cl)nc(NCc4cccc(C(F)(F)CN5C(=O)c6ccccc6C5=O)c4)c3C2)CCOCC1.

What is the InChIKey of 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione?

The InChIKey is ZPYDFFUQFOBGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N5O5/c1-42-29(9-11-43-12-10-29)27(41)37-15-22-23(16-37)35-28(31)36-24(22)34-14-18-5-4-6-19(13-18)30(32,33)17-38-25(39)20-7-2-3-8-21(20)26(38)40/h2-8,13H,9-12,14-17H2,1H3,(H,34,35,36).

What are the key properties of 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione?

2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione has a molecular weight of 612.03 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[[2-chloro-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]-2,2-difluoroethyl]isoindole-1,3-dione is sourced from PubChem (CID 155687763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).