tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

C57H83Cl2I4N23O8 — CID 159483935

About tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159483935) has the molecular formula C57H83Cl2I4N23O8 and a molecular weight of 1797.97 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159483935
• Molecular Formula: C57H83Cl2I4N23O8
• Molecular Weight: 1797.97 g/mol
• Exact Mass: 1796.24
• IUPAC Name: tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1.Clc1ncnc2n[nH]c(I)c12.NO.Nc1ncnc2c1c(I)nn2C1CCNCC1.[2H]CC
• InChI: InChI=1S/C15H19ClIN5O2.C15H21IN6O2.C10H13IN6.C10H19NO3.C5H2ClIN4.C2H6.H3NO/c1-15(2,3)24-14(23)21-6-4-9(5-7-21)22-13-10(12(17)20-22)11(16)18-8-19-13;1-15(2,3)24-14(23)21-6-4-9(5-7-21)22-13-10(11(16)20-22)12(17)18-8-19-13;11-8-7-9(12)14-5-15-10(7)17(16-8)6-1-3-13-4-2-6;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;6-3-2-4(7)10-11-5(2)9-1-8-3;2*1-2/h8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3,(H2,17,18,19);5-6,13H,1-4H2,(H2,12,14,15);8,12H,4-7H2,1-3H3;1H,(H,8,9,10,11);1-2H3;2H,1H2/i;;;;;1D
• InChIKey: LXIRDJXRPBUQCC-OGKIIUBNSA-N
• XLogP: 10.53
• TPSA: 404.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 3
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1797.97
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 159483935) is tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1.Clc1ncnc2n[nH]c(I)c12.NO.Nc1ncnc2c1c(I)nn2C1CCNCC1.[2H]CC.

What is the InChIKey of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is LXIRDJXRPBUQCC-OGKIIUBNSA-N. The full InChI is InChI=1S/C15H19ClIN5O2.C15H21IN6O2.C10H13IN6.C10H19NO3.C5H2ClIN4.C2H6.H3NO/c1-15(2,3)24-14(23)21-6-4-9(5-7-21)22-13-10(12(17)20-22)11(16)18-8-19-13;1-15(2,3)24-14(23)21-6-4-9(5-7-21)22-13-10(11(16)20-22)12(17)18-8-19-13;11-8-7-9(12)14-5-15-10(7)17(16-8)6-1-3-13-4-2-6;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;6-3-2-4(7)10-11-5(2)9-1-8-3;2*1-2/h8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3,(H2,17,18,19);5-6,13H,1-4H2,(H2,12,14,15);8,12H,4-7H2,1-3H3;1H,(H,8,9,10,11);1-2H3;2H,1H2/i;;;;;1D;.

What are the key properties of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1797.97 g/mol, XLogP of 10.53, 3 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-chloro-3-iodopyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-3-iodo-2H-pyrazolo[3,4-d]pyrimidine;deuterioethane;hydroxylamine;3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159483935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).