tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate

C29H31F2N7O4 — CID 137018958

About tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 137018958) has the molecular formula C29H31F2N7O4 and a molecular weight of 579.61 g/mol. Its IUPAC name is tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate
• PubChem CID: 137018958
• Molecular Formula: C29H31F2N7O4
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.24
• IUPAC Name: tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cn2)CC1
• InChI: InChI=1S/C29H31F2N7O4/c1-29(2,3)42-28(41)38-11-9-16(10-12-38)34-22(39)13-17-7-8-18(14-32-17)35-26-24-21(15-33-27(24)40)36-25(37-26)23-19(30)5-4-6-20(23)31/h4-8,14-16,33,40H,9-13H2,1-3H3,(H,34,39)(H,35,36,37)
• InChIKey: KWPITOYDABHCNG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 145.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate (CID 137018958) is tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cn2)CC1.

What is the InChIKey of tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate?

The InChIKey is KWPITOYDABHCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O4/c1-29(2,3)42-28(41)38-11-9-16(10-12-38)34-22(39)13-17-7-8-18(14-32-17)35-26-24-21(15-33-27(24)40)36-25(37-26)23-19(30)5-4-6-20(23)31/h4-8,14-16,33,40H,9-13H2,1-3H3,(H,34,39)(H,35,36,37).

What are the key properties of tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 579.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[5-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137018958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).