[2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid

C28H37BN8O5 — CID 174057147

About [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid

[2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid (PubChem CID 174057147) has the molecular formula C28H37BN8O5 and a molecular weight of 576.47 g/mol. Its IUPAC name is [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid.

Molecular Properties

• Compound Name: [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid
• PubChem CID: 174057147
• Molecular Formula: C28H37BN8O5
• Molecular Weight: 576.47 g/mol
• Exact Mass: 576.30
• IUPAC Name: [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid
• SMILES: CCCC[C@](C)(CNC(=O)c1cnn(C)c1)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(B(O)O)cnc12
• InChI: InChI=1S/C28H37BN8O5/c1-6-7-10-28(2,17-32-26(38)19-14-33-37(3)16-19)36-25-24-22(11-20(15-30-24)29(39)40)34-27(35-25)31-13-18-8-9-21(41-4)12-23(18)42-5/h8-9,11-12,14-16,39-40H,6-7,10,13,17H2,1-5H3,(H,32,38)(H2,31,34,35,36)/t28-/m1/s1
• InChIKey: NWIIJRDGYCEGEC-MUUNZHRXSA-N
• XLogP: 1.86
• TPSA: 168.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.47
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid?

The IUPAC name of [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid (CID 174057147) is [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid.

What is the SMILES notation for [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid?

The canonical SMILES for [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid is CCCC[C@](C)(CNC(=O)c1cnn(C)c1)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(B(O)O)cnc12.

What is the InChIKey of [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid?

The InChIKey is NWIIJRDGYCEGEC-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H37BN8O5/c1-6-7-10-28(2,17-32-26(38)19-14-33-37(3)16-19)36-25-24-22(11-20(15-30-24)29(39)40)34-27(35-25)31-13-18-8-9-21(41-4)12-23(18)42-5/h8-9,11-12,14-16,39-40H,6-7,10,13,17H2,1-5H3,(H,32,38)(H2,31,34,35,36)/t28-/m1/s1.

What are the key properties of [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid?

[2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid has a molecular weight of 576.47 g/mol, XLogP of 1.86, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid is sourced from PubChem (CID 174057147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).