tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid

C39H52BBrN14O4S2 — CID 158279011

About tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid

tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid (PubChem CID 158279011) has the molecular formula C39H52BBrN14O4S2 and a molecular weight of 935.79 g/mol. Its IUPAC name is tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid
• PubChem CID: 158279011
• Molecular Formula: C39H52BBrN14O4S2
• Molecular Weight: 935.79 g/mol
• Exact Mass: 934.30
• IUPAC Name: tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid
• SMILES: Cc1cc(Nc2ncc(-c3cccs3)c(NC3CCNCC3)n2)n[nH]1.Cc1cc(Nc2ncc(Br)c(NC3CCN(C(=O)OC(C)(C)C)CC3)n2)n[nH]1.OB(O)c1cccs1
• InChI: InChI=1S/C18H26BrN7O2.C17H21N7S.C4H5BO2S/c1-11-9-14(25-24-11)22-16-20-10-13(19)15(23-16)21-12-5-7-26(8-6-12)17(27)28-18(2,3)4;1-11-9-15(24-23-11)21-17-19-10-13(14-3-2-8-25-14)16(22-17)20-12-4-6-18-7-5-12;6-5(7)4-2-1-3-8-4/h9-10,12H,5-8H2,1-4H3,(H3,20,21,22,23,24,25);2-3,8-10,12,18H,4-7H2,1H3,(H3,19,20,21,22,23,24);1-3,6-7H
• InChIKey: GJYYNFRFRKMJOZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 239.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.79
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid?

The IUPAC name of tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid (CID 158279011) is tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid.

What is the SMILES notation for tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid?

The canonical SMILES for tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid is Cc1cc(Nc2ncc(-c3cccs3)c(NC3CCNCC3)n2)n[nH]1.Cc1cc(Nc2ncc(Br)c(NC3CCN(C(=O)OC(C)(C)C)CC3)n2)n[nH]1.OB(O)c1cccs1.

What is the InChIKey of tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid?

The InChIKey is GJYYNFRFRKMJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN7O2.C17H21N7S.C4H5BO2S/c1-11-9-14(25-24-11)22-16-20-10-13(19)15(23-16)21-12-5-7-26(8-6-12)17(27)28-18(2,3)4;1-11-9-15(24-23-11)21-17-19-10-13(14-3-2-8-25-14)16(22-17)20-12-4-6-18-7-5-12;6-5(7)4-2-1-3-8-4/h9-10,12H,5-8H2,1-4H3,(H3,20,21,22,23,24,25);2-3,8-10,12,18H,4-7H2,1H3,(H3,19,20,21,22,23,24);1-3,6-7H.

What are the key properties of tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid?

tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid has a molecular weight of 935.79 g/mol, XLogP of 6.40, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-bromo-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-N-(5-methyl-1H-pyrazol-3-yl)-4-N-piperidin-4-yl-5-thiophen-2-ylpyrimidine-2,4-diamine;thiophen-2-ylboronic acid is sourced from PubChem (CID 158279011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).