[2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate

C34H38N6O6 — CID 121486119

About [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate

[2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate (PubChem CID 121486119) has the molecular formula C34H38N6O6 and a molecular weight of 626.71 g/mol. Its IUPAC name is [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate
• PubChem CID: 121486119
• Molecular Formula: C34H38N6O6
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.29
• IUPAC Name: [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC(=O)OC(OC(=O)C(C)C)C(C)C)ncnc32)C1
• InChI: InChI=1S/C34H38N6O6/c1-6-27(41)39-18-10-11-24(19-39)40-31-28(29(38-40)23-14-16-26(17-15-23)44-25-12-8-7-9-13-25)30(35-20-36-31)37-34(43)46-33(22(4)5)45-32(42)21(2)3/h6-9,12-17,20-22,24,33H,1,10-11,18-19H2,2-5H3,(H,35,36,37,43)/t24-,33?/m1/s1
• InChIKey: MLLNRPSOHSAIQY-HVQYUPJGSA-N
• XLogP: 6.36
• TPSA: 137.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate?

The IUPAC name of [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate (CID 121486119) is [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate.

What is the SMILES notation for [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate?

The canonical SMILES for [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC(=O)OC(OC(=O)C(C)C)C(C)C)ncnc32)C1.

What is the InChIKey of [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate?

The InChIKey is MLLNRPSOHSAIQY-HVQYUPJGSA-N. The full InChI is InChI=1S/C34H38N6O6/c1-6-27(41)39-18-10-11-24(19-39)40-31-28(29(38-40)23-14-16-26(17-15-23)44-25-12-8-7-9-13-25)30(35-20-36-31)37-34(43)46-33(22(4)5)45-32(42)21(2)3/h6-9,12-17,20-22,24,33H,1,10-11,18-19H2,2-5H3,(H,35,36,37,43)/t24-,33?/m1/s1.

What are the key properties of [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate?

[2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate has a molecular weight of 626.71 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyloxy]propyl] 2-methylpropanoate is sourced from PubChem (CID 121486119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).