[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate

C31H41N7O2 — CID 139471709

About [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate

[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate (PubChem CID 139471709) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate.

Molecular Properties

• Compound Name: [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate
• PubChem CID: 139471709
• Molecular Formula: C31H41N7O2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.33
• IUPAC Name: [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate
• SMILES: Cc1ccccc1/C(C1=CCN(C2CCN(C(C)C)CC2)CC1)=C(\OC=O)C(C)n1nc(C)c2c(N)ncnc21
• InChI: InChI=1S/C31H41N7O2/c1-20(2)36-16-12-25(13-17-36)37-14-10-24(11-15-37)28(26-9-7-6-8-21(26)3)29(40-19-39)23(5)38-31-27(22(4)35-38)30(32)33-18-34-31/h6-10,18-20,23,25H,11-17H2,1-5H3,(H2,32,33,34)/b29-28-
• InChIKey: PEZZTDVVKWWSKO-ZIADKAODSA-N
• XLogP: 4.68
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate?

The IUPAC name of [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate (CID 139471709) is [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate.

What is the SMILES notation for [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate?

The canonical SMILES for [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate is Cc1ccccc1/C(C1=CCN(C2CCN(C(C)C)CC2)CC1)=C(\OC=O)C(C)n1nc(C)c2c(N)ncnc21.

What is the InChIKey of [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate?

The InChIKey is PEZZTDVVKWWSKO-ZIADKAODSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-20(2)36-16-12-25(13-17-36)37-14-10-24(11-15-37)28(26-9-7-6-8-21(26)3)29(40-19-39)23(5)38-31-27(22(4)35-38)30(32)33-18-34-31/h6-10,18-20,23,25H,11-17H2,1-5H3,(H2,32,33,34)/b29-28-.

What are the key properties of [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate?

[(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate has a molecular weight of 543.72 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-1-(2-methylphenyl)-1-[1-(1-propan-2-ylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-4-yl]but-1-en-2-yl] formate is sourced from PubChem (CID 139471709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).