2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide

C24H23F2N7O2 — CID 118348133

About 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide

2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide (PubChem CID 118348133) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide
• PubChem CID: 118348133
• Molecular Formula: C24H23F2N7O2
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide
• SMILES: O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1)NC1CCNCC1
• InChI: InChI=1S/C24H23F2N7O2/c25-16-2-1-3-17(26)20(16)22-32-18-12-29-24(35)21(18)23(33-22)31-15-5-4-14(28-11-15)10-19(34)30-13-6-8-27-9-7-13/h1-5,11,13,27H,6-10,12H2,(H,29,35)(H,30,34)(H,31,32,33)
• InChIKey: KXUMODGAHOKYHS-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 120.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide?

The IUPAC name of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide (CID 118348133) is 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide.

What is the SMILES notation for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide?

The canonical SMILES for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide is O=C(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1)NC1CCNCC1.

What is the InChIKey of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide?

The InChIKey is KXUMODGAHOKYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c25-16-2-1-3-17(26)20(16)22-32-18-12-29-24(35)21(18)23(33-22)31-15-5-4-14(28-11-15)10-19(34)30-13-6-8-27-9-7-13/h1-5,11,13,27H,6-10,12H2,(H,29,35)(H,30,34)(H,31,32,33).

What are the key properties of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide?

2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide has a molecular weight of 479.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]-N-piperidin-4-ylacetamide is sourced from PubChem (CID 118348133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).