N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone

C77H119Cl2N25O7Si2 — CID 157435792

About N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone

N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone (PubChem CID 157435792) has the molecular formula C77H119Cl2N25O7Si2 and a molecular weight of 1634.04 g/mol. Its IUPAC name is N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone.

Molecular Properties

• Compound Name: N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone
• PubChem CID: 157435792
• Molecular Formula: C77H119Cl2N25O7Si2
• Molecular Weight: 1634.04 g/mol
• Exact Mass: 1631.86
• IUPAC Name: N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CCCCC(Nc2ncnc3c2cnn3COCC[Si](C)(C)C)C1.CN(c1ncnc2[nH]ncc12)C1CCCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CN(c1ncnc2[nH]ncc12)C1CCCCNC1.CN(c1ncnc2c1cnn2COCC[Si](C)(C)C)C1CCCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C23H40N6O3Si.C22H38N6O3Si.C20H23Cl2N7O.C12H18N6/c1-23(2,3)32-22(30)28-11-9-8-10-18(15-28)27(4)20-19-14-26-29(21(19)25-16-24-20)17-31-12-13-33(5,6)7;1-22(2,3)31-21(29)27-10-8-7-9-17(14-27)26-19-18-13-25-28(20(18)24-15-23-19)16-30-11-12-32(4,5)6;1-28(20-17-9-26-27-19(17)24-12-25-20)16-4-2-3-5-29(11-16)18(30)10-23-15-7-13(21)6-14(22)8-15;1-18(9-4-2-3-5-13-6-9)12-10-7-16-17-11(10)14-8-15-12/h14,16,18H,8-13,15,17H2,1-7H3;13,15,17H,7-12,14,16H2,1-6H3,(H,23,24,26);6-9,12,16,23H,2-5,10-11H2,1H3,(H,24,25,26,27);7-9,13H,2-6H2,1H3,(H,14,15,16,17)
• InChIKey: BRBSLRKUNJXIAJ-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 339.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.04
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone?

The IUPAC name of N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone (CID 157435792) is N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone.

What is the SMILES notation for N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone?

The canonical SMILES for N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone is CC(C)(C)OC(=O)N1CCCCC(Nc2ncnc3c2cnn3COCC[Si](C)(C)C)C1.CN(c1ncnc2[nH]ncc12)C1CCCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CN(c1ncnc2[nH]ncc12)C1CCCCNC1.CN(c1ncnc2c1cnn2COCC[Si](C)(C)C)C1CCCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone?

The InChIKey is BRBSLRKUNJXIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O3Si.C22H38N6O3Si.C20H23Cl2N7O.C12H18N6/c1-23(2,3)32-22(30)28-11-9-8-10-18(15-28)27(4)20-19-14-26-29(21(19)25-16-24-20)17-31-12-13-33(5,6)7;1-22(2,3)31-21(29)27-10-8-7-9-17(14-27)26-19-18-13-25-28(20(18)24-15-23-19)16-30-11-12-32(4,5)6;1-28(20-17-9-26-27-19(17)24-12-25-20)16-4-2-3-5-29(11-16)18(30)10-23-15-7-13(21)6-14(22)8-15;1-18(9-4-2-3-5-13-6-9)12-10-7-16-17-11(10)14-8-15-12/h14,16,18H,8-13,15,17H2,1-7H3;13,15,17H,7-12,14,16H2,1-6H3,(H,23,24,26);6-9,12,16,23H,2-5,10-11H2,1H3,(H,24,25,26,27);7-9,13H,2-6H2,1H3,(H,14,15,16,17).

What are the key properties of N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone?

N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone has a molecular weight of 1634.04 g/mol, XLogP of 13.22, 21 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azepan-3-yl)-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone is sourced from PubChem (CID 157435792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).