N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

C63H89Cl2N21O6Si — CID 157111224

About N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone

N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 157111224) has the molecular formula C63H89Cl2N21O6Si and a molecular weight of 1335.54 g/mol. Its IUPAC name is N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

• Compound Name: N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
• PubChem CID: 157111224
• Molecular Formula: C63H89Cl2N21O6Si
• Molecular Weight: 1335.54 g/mol
• Exact Mass: 1333.65
• IUPAC Name: N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CC2CC(N)C1C2.CC(C)(C)OC(=O)N1CC2CC(Nc3ncnc4c3cnn4COCC[Si](C)(C)C)C1C2.O=C(CNc1cc(Cl)cc(Cl)c1)N1CC2CC(Nc3ncnc4[nH]ncc34)C1C2.c1nc(NC2CC3CNC2C3)c2cn[nH]c2n1
• InChI: InChI=1S/C22H36N6O3Si.C19H19Cl2N7O.C11H14N6.C11H20N2O2/c1-22(2,3)31-21(29)27-12-15-9-17(18(27)10-15)26-19-16-11-25-28(20(16)24-13-23-19)14-30-7-8-32(4,5)6;20-11-3-12(21)5-13(4-11)22-7-17(29)28-8-10-1-15(16(28)2-10)26-18-14-6-25-27-19(14)24-9-23-18;1-6-2-9(8(1)12-3-6)16-10-7-4-15-17-11(7)14-5-13-10;1-11(2,3)15-10(14)13-6-7-4-8(12)9(13)5-7/h11,13,15,17-18H,7-10,12,14H2,1-6H3,(H,23,24,26);3-6,9-10,15-16,22H,1-2,7-8H2,(H2,23,24,25,26,27);4-6,8-9,12H,1-3H2,(H2,13,14,15,16,17);7-9H,4-6,12H2,1-3H3
• InChIKey: AGWKXWTVBGAFPL-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 327.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1335.54
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?

The IUPAC name of N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone (CID 157111224) is N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone.

What is the SMILES notation for N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?

The canonical SMILES for N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is CC(C)(C)OC(=O)N1CC2CC(N)C1C2.CC(C)(C)OC(=O)N1CC2CC(Nc3ncnc4c3cnn4COCC[Si](C)(C)C)C1C2.O=C(CNc1cc(Cl)cc(Cl)c1)N1CC2CC(Nc3ncnc4[nH]ncc34)C1C2.c1nc(NC2CC3CNC2C3)c2cn[nH]c2n1.

What is the InChIKey of N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?

The InChIKey is AGWKXWTVBGAFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O3Si.C19H19Cl2N7O.C11H14N6.C11H20N2O2/c1-22(2,3)31-21(29)27-12-15-9-17(18(27)10-15)26-19-16-11-25-28(20(16)24-13-23-19)14-30-7-8-32(4,5)6;20-11-3-12(21)5-13(4-11)22-7-17(29)28-8-10-1-15(16(28)2-10)26-18-14-6-25-27-19(14)24-9-23-18;1-6-2-9(8(1)12-3-6)16-10-7-4-15-17-11(7)14-5-13-10;1-11(2,3)15-10(14)13-6-7-4-8(12)9(13)5-7/h11,13,15,17-18H,7-10,12,14H2,1-6H3,(H,23,24,26);3-6,9-10,15-16,22H,1-2,7-8H2,(H2,23,24,25,26,27);4-6,8-9,12H,1-3H2,(H2,13,14,15,16,17);7-9H,4-6,12H2,1-3H3.

What are the key properties of N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone?

N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 1335.54 g/mol, XLogP of 8.98, 14 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-azabicyclo[2.2.1]heptan-6-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine;tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 6-[[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-(3,5-dichloroanilino)-1-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 157111224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).