1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid

C67H84BF3IN23O8 — CID 162234139

About 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid

1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 162234139) has the molecular formula C67H84BF3IN23O8 and a molecular weight of 1534.27 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 162234139
• Molecular Formula: C67H84BF3IN23O8
• Molecular Weight: 1534.27 g/mol
• Exact Mass: 1533.60
• IUPAC Name: 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCCCCn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21.CC(C)(C)OC(=O)NCCCCn1nc(I)c2c(N)ncnc21.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.NCCCCn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N8O2.C16H18N8.C14H18BNO2.C14H21IN6O2.C2HF3O2/c1-21(2,3)31-20(30)24-7-4-5-9-29-19-15(17(22)26-12-27-19)16(28-29)14-10-13-6-8-23-18(13)25-11-14;17-4-1-2-6-24-16-12(14(18)21-9-22-16)13(23-24)11-7-10-3-5-19-15(10)20-8-11;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11;1-14(2,3)23-13(22)17-6-4-5-7-21-12-9(10(15)20-21)11(16)18-8-19-12;3-2(4,5)1(6)7/h6,8,10-12H,4-5,7,9H2,1-3H3,(H,23,25)(H,24,30)(H2,22,26,27);3,5,7-9H,1-2,4,6,17H2,(H,19,20)(H2,18,21,22);5-6,8-9H,7H2,1-4H3;8H,4-7H2,1-3H3,(H,17,22)(H2,16,18,19);(H,6,7)
• InChIKey: JDVQRGCMGLNUPH-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 437.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.27
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid (CID 162234139) is 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCCCCn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21.CC(C)(C)OC(=O)NCCCCn1nc(I)c2c(N)ncnc21.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.NCCCCn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is JDVQRGCMGLNUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2.C16H18N8.C14H18BNO2.C14H21IN6O2.C2HF3O2/c1-21(2,3)31-20(30)24-7-4-5-9-29-19-15(17(22)26-12-27-19)16(28-29)14-10-13-6-8-23-18(13)25-11-14;17-4-1-2-6-24-16-12(14(18)21-9-22-16)13(23-24)11-7-10-3-5-19-15(10)20-8-11;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11;1-14(2,3)23-13(22)17-6-4-5-7-21-12-9(10(15)20-21)11(16)18-8-19-12;3-2(4,5)1(6)7/h6,8,10-12H,4-5,7,9H2,1-3H3,(H,23,25)(H,24,30)(H2,22,26,27);3,5,7-9H,1-2,4,6,17H2,(H,19,20)(H2,18,21,22);5-6,8-9H,7H2,1-4H3;8H,4-7H2,1-3H3,(H,17,22)(H2,16,18,19);(H,6,7).

What are the key properties of 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid?

1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 1534.27 g/mol, XLogP of 9.85, 17 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminobutyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl N-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)butyl]carbamate;tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]carbamate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162234139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).