5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

C143H165BBrF3I5N45O13 — CID 159335801

About 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid

5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 159335801) has the molecular formula C143H165BBrF3I5N45O13 and a molecular weight of 3504.42 g/mol. Its IUPAC name is 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 159335801
• Molecular Formula: C143H165BBrF3I5N45O13
• Molecular Weight: 3504.42 g/mol
• Exact Mass: 3501.81
• IUPAC Name: 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCCCCBr.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.CN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2CCCCN.CN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2CCCCNC(=O)OC(C)(C)C.CN(C)c1ncnc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CN(C)c1ncnc2c1c(I)nn2CCCCNC(=O)OC(C)(C)C.CN(C)c1ncnc2n[nH]c(I)c12.Nc1ncnc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H22IN5.C24H18IN5.C23H30N8O3.C18H22N8O.C16H25IN6O2.C13H17BN2O3.C9H18BrNO2.C7H8IN5.C5H4IN5.C2HF3O2/c1-31(2)24-22-23(27)30-32(25(22)29-18-28-24)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;25-21-20-22(26)27-16-28-23(20)30(29-21)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-23(2,3)34-22(32)25-10-6-7-11-31-20-17(19(30(4)5)26-13-27-20)18(29-31)14-8-9-16-15(12-14)28-21(24)33-16;1-25(2)16-14-15(11-5-6-13-12(9-11)23-18(20)27-13)24-26(8-4-3-7-19)17(14)22-10-21-16;1-16(2,3)25-15(24)18-8-6-7-9-23-14-11(12(17)21-23)13(22(4)5)19-10-20-14;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;1-9(2,3)13-8(12)11-7-5-4-6-10;1-13(2)7-4-5(8)11-12-6(4)9-3-10-7;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7/h3-18H,1-2H3;1-16H,(H2,26,27,28);8-9,12-13H,6-7,10-11H2,1-5H3,(H2,24,28)(H,25,32);5-6,9-10H,3-4,7-8,19H2,1-2H3,(H2,20,23);10H,6-9H2,1-5H3,(H,18,24);5-7H,1-4H3,(H2,15,16);4-7H2,1-3H3,(H,11,12);3H,1-2H3,(H,9,10,11,12);1H,(H3,7,8,9,10,11);(H,6,7)
• InChIKey: USKABTMRZNGCPD-UHFFFAOYSA-N
• XLogP: 25.19
• TPSA: 748.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 52
• Rotatable Bonds: 34
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3504.42
LogP ≤ 5	25.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid (CID 159335801) is 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCCCCBr.CC1(C)OB(c2ccc3oc(N)nc3c2)OC1(C)C.CN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2CCCCN.CN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2CCCCNC(=O)OC(C)(C)C.CN(C)c1ncnc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CN(C)c1ncnc2c1c(I)nn2CCCCNC(=O)OC(C)(C)C.CN(C)c1ncnc2n[nH]c(I)c12.Nc1ncnc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Nc1ncnc2n[nH]c(I)c12.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is USKABTMRZNGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22IN5.C24H18IN5.C23H30N8O3.C18H22N8O.C16H25IN6O2.C13H17BN2O3.C9H18BrNO2.C7H8IN5.C5H4IN5.C2HF3O2/c1-31(2)24-22-23(27)30-32(25(22)29-18-28-24)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;25-21-20-22(26)27-16-28-23(20)30(29-21)24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-23(2,3)34-22(32)25-10-6-7-11-31-20-17(19(30(4)5)26-13-27-20)18(29-31)14-8-9-16-15(12-14)28-21(24)33-16;1-25(2)16-14-15(11-5-6-13-12(9-11)23-18(20)27-13)24-26(8-4-3-7-19)17(14)22-10-21-16;1-16(2,3)25-15(24)18-8-6-7-9-23-14-11(12(17)21-23)13(22(4)5)19-10-20-14;1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)16-11(15)17-10;1-9(2,3)13-8(12)11-7-5-4-6-10;1-13(2)7-4-5(8)11-12-6(4)9-3-10-7;6-3-2-4(7)8-1-9-5(2)11-10-3;3-2(4,5)1(6)7/h3-18H,1-2H3;1-16H,(H2,26,27,28);8-9,12-13H,6-7,10-11H2,1-5H3,(H2,24,28)(H,25,32);5-6,9-10H,3-4,7-8,19H2,1-2H3,(H2,20,23);10H,6-9H2,1-5H3,(H,18,24);5-7H,1-4H3,(H2,15,16);4-7H2,1-3H3,(H,11,12);3H,1-2H3,(H,9,10,11,12);1H,(H3,7,8,9,10,11);(H,6,7).

What are the key properties of 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid?

5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 3504.42 g/mol, XLogP of 25.19, 34 rotatable bonds, 12 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-aminobutyl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;tert-butyl N-[4-[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[4-(dimethylamino)-3-iodopyrazolo[5,4-d]pyrimidin-1-yl]butyl]carbamate;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-tritylpyrazolo[3,4-d]pyrimidin-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159335801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).