5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

C41H37BBrF3N12O3 — CID 158044695

About 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile

5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (PubChem CID 158044695) has the molecular formula C41H37BBrF3N12O3 and a molecular weight of 893.54 g/mol. Its IUPAC name is 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
• PubChem CID: 158044695
• Molecular Formula: C41H37BBrF3N12O3
• Molecular Weight: 893.54 g/mol
• Exact Mass: 892.23
• IUPAC Name: 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
• SMILES: N#Cc1ncc(Nc2ncc(-c3ccc(F)cc3)cn2)cc1OC1CCCNC1.Nc1ncc(-c2ccc(F)cc2)cn1.Nc1ncc(Br)cn1.OB(O)c1ccc(F)cc1
• InChI: InChI=1S/C21H19FN6O.C10H8FN3.C6H6BFO2.C4H4BrN3/c22-16-5-3-14(4-6-16)15-10-26-21(27-11-15)28-17-8-20(19(9-23)25-12-17)29-18-2-1-7-24-13-18;11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8;8-6-3-1-5(2-4-6)7(9)10;5-3-1-7-4(6)8-2-3/h3-6,8,10-12,18,24H,1-2,7,13H2,(H,26,27,28);1-6H,(H2,12,13,14);1-4,9-10H;1-2H,(H2,6,7,8)
• InChIKey: FITQNWKMDUCSTK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 239.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.54
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?

The IUPAC name of 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile (CID 158044695) is 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile.

What is the SMILES notation for 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?

The canonical SMILES for 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is N#Cc1ncc(Nc2ncc(-c3ccc(F)cc3)cn2)cc1OC1CCCNC1.Nc1ncc(-c2ccc(F)cc2)cn1.Nc1ncc(Br)cn1.OB(O)c1ccc(F)cc1.

What is the InChIKey of 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?

The InChIKey is FITQNWKMDUCSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O.C10H8FN3.C6H6BFO2.C4H4BrN3/c22-16-5-3-14(4-6-16)15-10-26-21(27-11-15)28-17-8-20(19(9-23)25-12-17)29-18-2-1-7-24-13-18;11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8;8-6-3-1-5(2-4-6)7(9)10;5-3-1-7-4(6)8-2-3/h3-6,8,10-12,18,24H,1-2,7,13H2,(H,26,27,28);1-6H,(H2,12,13,14);1-4,9-10H;1-2H,(H2,6,7,8).

What are the key properties of 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile?

5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile has a molecular weight of 893.54 g/mol, XLogP of 5.62, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyrimidin-2-amine;(4-fluorophenyl)boronic acid;5-(4-fluorophenyl)pyrimidin-2-amine;5-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile is sourced from PubChem (CID 158044695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).