tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid

C70H83F3IN23O8 — CID 167577819

About tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid

tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 167577819) has the molecular formula C70H83F3IN23O8 and a molecular weight of 1558.48 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 167577819
• Molecular Formula: C70H83F3IN23O8
• Molecular Weight: 1558.48 g/mol
• Exact Mass: 1557.58
• IUPAC Name: tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1.Cc1cnc2c(c1)C=CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C22H26N8O2.C15H21IN6O2.C9H9N.C2HF3O2/c2*1-22(2,3)32-21(31)29-8-5-15(6-9-29)30-20-16(18(23)26-12-27-20)17(28-30)14-10-13-4-7-24-19(13)25-11-14;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;1-7-5-8-3-2-4-9(8)10-6-7;3-2(4,5)1(6)7/h2*4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,24,25)(H2,23,26,27);8-9H,4-7H2,1-3H3,(H2,17,18,19);2-3,5-6H,4H2,1H3;(H,6,7)
• InChIKey: AKVAFUOWXAYJHF-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 405.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 5
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1558.48
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid (CID 167577819) is tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC(n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncnc32)CC1.Cc1cnc2c(c1)C=CC2.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is AKVAFUOWXAYJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26N8O2.C15H21IN6O2.C9H9N.C2HF3O2/c2*1-22(2,3)32-21(31)29-8-5-15(6-9-29)30-20-16(18(23)26-12-27-20)17(28-30)14-10-13-4-7-24-19(13)25-11-14;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;1-7-5-8-3-2-4-9(8)10-6-7;3-2(4,5)1(6)7/h2*4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,24,25)(H2,23,26,27);8-9H,4-7H2,1-3H3,(H2,17,18,19);2-3,5-6H,4H2,1H3;(H,6,7).

What are the key properties of tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid?

tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 1558.48 g/mol, XLogP of 12.23, 5 rotatable bonds, 6 hydrogen bond donors, and 25 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;bis(tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);3-methyl-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).