3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione

C47H54N12O3 — CID 177355630

About 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione

3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione (PubChem CID 177355630) has the molecular formula C47H54N12O3 and a molecular weight of 835.03 g/mol. Its IUPAC name is 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione
• PubChem CID: 177355630
• Molecular Formula: C47H54N12O3
• Molecular Weight: 835.03 g/mol
• Exact Mass: 834.44
• IUPAC Name: 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione
• SMILES: Cn1c(CN2CCC(c3ccc(C(=O)N4CCC(CN5CCN(c6ncc(NC7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)CC2)cc2c(-c3ccc4[nH]ncc4c3)ccnc21
• InChI: InChI=1S/C47H54N12O3/c1-55-38(25-40-39(10-15-48-44(40)55)35-6-7-41-36(24-35)26-51-54-41)30-56-16-13-33(14-17-56)32-2-4-34(5-3-32)46(62)58-18-11-31(12-19-58)29-57-20-22-59(23-21-57)47-49-27-37(28-50-47)52-42-8-9-43(60)53-45(42)61/h2-7,10,15,24-28,31,33,42,52H,8-9,11-14,16-23,29-30H2,1H3,(H,51,54)(H,53,60,61)
• InChIKey: KIFCMBJCFGAXLG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 160.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.03
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione?

The IUPAC name of 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione (CID 177355630) is 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione.

What is the SMILES notation for 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione?

The canonical SMILES for 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione is Cn1c(CN2CCC(c3ccc(C(=O)N4CCC(CN5CCN(c6ncc(NC7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)CC2)cc2c(-c3ccc4[nH]ncc4c3)ccnc21.

What is the InChIKey of 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione?

The InChIKey is KIFCMBJCFGAXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N12O3/c1-55-38(25-40-39(10-15-48-44(40)55)35-6-7-41-36(24-35)26-51-54-41)30-56-16-13-33(14-17-56)32-2-4-34(5-3-32)46(62)58-18-11-31(12-19-58)29-57-20-22-59(23-21-57)47-49-27-37(28-50-47)52-42-8-9-43(60)53-45(42)61/h2-7,10,15,24-28,31,33,42,52H,8-9,11-14,16-23,29-30H2,1H3,(H,51,54)(H,53,60,61).

What are the key properties of 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione?

3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione has a molecular weight of 835.03 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[[1-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-5-yl]amino]piperidine-2,6-dione is sourced from PubChem (CID 177355630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).