N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C54H70N12O6 — CID 167480009

About N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167480009) has the molecular formula C54H70N12O6 and a molecular weight of 983.23 g/mol. Its IUPAC name is N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 167480009
• Molecular Formula: C54H70N12O6
• Molecular Weight: 983.23 g/mol
• Exact Mass: 982.55
• IUPAC Name: N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(CCC(=O)NC=O)N(C)C(=O)c1cc(N2CCC(CCN3CCN(C(=O)N4CCC(N5CCCCC5)CC4)CC3)CC2)ccc1C=O.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C37H57N7O5.C17H13N5O/c1-29(6-9-35(47)38-28-46)39(2)36(48)34-26-33(8-7-31(34)27-45)42-18-11-30(12-19-42)10-17-40-22-24-44(25-23-40)37(49)43-20-13-32(14-21-43)41-15-4-3-5-16-41;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h7-8,26-30,32H,3-6,9-25H2,1-2H3,(H,38,46,47);1-10H,(H3,18,19,20,21,22)
• InChIKey: NJVJERNNFJIVNZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 206.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.23
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 167480009) is N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CC(CCC(=O)NC=O)N(C)C(=O)c1cc(N2CCC(CCN3CCN(C(=O)N4CCC(N5CCCCC5)CC4)CC3)CC2)ccc1C=O.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is NJVJERNNFJIVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N7O5.C17H13N5O/c1-29(6-9-35(47)38-28-46)39(2)36(48)34-26-33(8-7-31(34)27-45)42-18-11-30(12-19-42)10-17-40-22-24-44(25-23-40)37(49)43-20-13-32(14-21-43)41-15-4-3-5-16-41;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h7-8,26-30,32H,3-6,9-25H2,1-2H3,(H,38,46,47);1-10H,(H3,18,19,20,21,22).

What are the key properties of N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 983.23 g/mol, XLogP of 6.70, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methyl-5-[4-[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperazin-1-yl]ethyl]piperidin-1-yl]benzamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167480009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).