N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide

C37H41N11O2 — CID 164865468

About N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide

N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide (PubChem CID 164865468) has the molecular formula C37H41N11O2 and a molecular weight of 671.81 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide
• PubChem CID: 164865468
• Molecular Formula: C37H41N11O2
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.34
• IUPAC Name: N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide
• SMILES: CN1Cc2cc(N3CCN(Cc4ccc(N5CCC(n6nc(-c7ccc(CNC=O)cc7)c7c(N)ncnc76)CC5)nc4)CC3)ccc2C1=O
• InChI: InChI=1S/C37H41N11O2/c1-44-22-28-18-30(7-8-31(28)37(44)50)46-16-14-45(15-17-46)21-26-4-9-32(40-20-26)47-12-10-29(11-13-47)48-36-33(35(38)41-23-42-36)34(43-48)27-5-2-25(3-6-27)19-39-24-49/h2-9,18,20,23-24,29H,10-17,19,21-22H2,1H3,(H,39,49)(H2,38,41,42)
• InChIKey: GFBUERPXMVDCJD-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 141.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide?

The IUPAC name of N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide (CID 164865468) is N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide.

What is the SMILES notation for N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide?

The canonical SMILES for N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide is CN1Cc2cc(N3CCN(Cc4ccc(N5CCC(n6nc(-c7ccc(CNC=O)cc7)c7c(N)ncnc76)CC5)nc4)CC3)ccc2C1=O.

What is the InChIKey of N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide?

The InChIKey is GFBUERPXMVDCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N11O2/c1-44-22-28-18-30(7-8-31(28)37(44)50)46-16-14-45(15-17-46)21-26-4-9-32(40-20-26)47-12-10-29(11-13-47)48-36-33(35(38)41-23-42-36)34(43-48)27-5-2-25(3-6-27)19-39-24-49/h2-9,18,20,23-24,29H,10-17,19,21-22H2,1H3,(H,39,49)(H2,38,41,42).

What are the key properties of N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide?

N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide has a molecular weight of 671.81 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[1-[5-[[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]formamide is sourced from PubChem (CID 164865468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).