2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine

C56H62F4N8O5 — CID 161354871

About 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine (PubChem CID 161354871) has the molecular formula C56H62F4N8O5 and a molecular weight of 1003.15 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine.

Molecular Properties

• Compound Name: 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine
• PubChem CID: 161354871
• Molecular Formula: C56H62F4N8O5
• Molecular Weight: 1003.15 g/mol
• Exact Mass: 1002.48
• IUPAC Name: 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine
• SMILES: C.C.C1CCNCC1.CC(C(=O)N1CCCCC1)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.CC(C(=O)O)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
• InChI: InChI=1S/C27H26F2N4O2.C22H17F2N3O3.C5H11N.2CH4/c1-16(27(35)33-12-3-2-4-13-33)18-10-8-17(9-11-18)14-21-24-22(15-30-26(24)34)32-25(31-21)23-19(28)6-5-7-20(23)29;1-11(22(29)30)13-7-5-12(6-8-13)9-16-19-17(10-25-21(19)28)27-20(26-16)18-14(23)3-2-4-15(18)24;1-2-4-6-5-3-1;;/h5-11,16H,2-4,12-15H2,1H3,(H,30,34);2-8,11H,9-10H2,1H3,(H,25,28)(H,29,30);6H,1-5H2;2*1H4
• InChIKey: VOKFWDLWBYCDPC-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 179.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.15
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine?

The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine (CID 161354871) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine.

What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine?

The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine is C.C.C1CCNCC1.CC(C(=O)N1CCCCC1)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.CC(C(=O)O)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.

What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine?

The InChIKey is VOKFWDLWBYCDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2.C22H17F2N3O3.C5H11N.2CH4/c1-16(27(35)33-12-3-2-4-13-33)18-10-8-17(9-11-18)14-21-24-22(15-30-26(24)34)32-25(31-21)23-19(28)6-5-7-20(23)29;1-11(22(29)30)13-7-5-12(6-8-13)9-16-19-17(10-25-21(19)28)27-20(26-16)18-14(23)3-2-4-15(18)24;1-2-4-6-5-3-1;;/h5-11,16H,2-4,12-15H2,1H3,(H,30,34);2-8,11H,9-10H2,1H3,(H,25,28)(H,29,30);6H,1-5H2;2*1H4.

What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine?

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine has a molecular weight of 1003.15 g/mol, XLogP of 9.85, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-(2,6-difluorophenyl)-4-[[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane;piperidine is sourced from PubChem (CID 161354871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).