9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid

C60H83F4N23O15 — CID 158296695

About 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid

9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid (PubChem CID 158296695) has the molecular formula C60H83F4N23O15 and a molecular weight of 1443.47 g/mol. Its IUPAC name is 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid
• PubChem CID: 158296695
• Molecular Formula: C60H83F4N23O15
• Molecular Weight: 1443.47 g/mol
• Exact Mass: 1442.64
• IUPAC Name: 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid
• SMILES: NCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.O=C(O)C(F)(F)F.[2H]CF.[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCC(=O)CCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C29H39N11O6.C16H18N8O.C12H22N4O6.C2HF3O2.CH3F/c30-27-25-26(20-5-7-23-22(18-20)37-29(31)46-23)38-40(28(25)35-19-34-27)11-3-1-2-4-21(41)6-8-24(42)33-9-12-43-14-16-45-17-15-44-13-10-36-39-32;17-5-1-2-6-24-15-12(14(18)20-8-21-15)13(23-24)9-3-4-11-10(7-9)22-16(19)25-11;13-16-15-4-6-21-8-10-22-9-7-20-5-3-14-11(17)1-2-12(18)19;3-2(4,5)1(6)7;1-2/h5,7,18-19H,1-4,6,8-17H2,(H2,31,37)(H,33,42)(H2,30,34,35);3-4,7-8H,1-2,5-6,17H2,(H2,19,22)(H2,18,20,21);1-10H2,(H,14,17)(H,18,19);(H,6,7);1H3/i;;;;1D
• InChIKey: UNGWGADQEBIXON-KBJZJHATSA-N
• XLogP: 6.27
• TPSA: 572.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1443.47
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid (CID 158296695) is 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid is NCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.O=C(O)C(F)(F)F.[2H]CF.[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCC(=O)CCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCC(=O)O.

What is the InChIKey of 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid?

The InChIKey is UNGWGADQEBIXON-KBJZJHATSA-N. The full InChI is InChI=1S/C29H39N11O6.C16H18N8O.C12H22N4O6.C2HF3O2.CH3F/c30-27-25-26(20-5-7-23-22(18-20)37-29(31)46-23)38-40(28(25)35-19-34-27)11-3-1-2-4-21(41)6-8-24(42)33-9-12-43-14-16-45-17-15-44-13-10-36-39-32;17-5-1-2-6-24-15-12(14(18)20-8-21-15)13(23-24)9-3-4-11-10(7-9)22-16(19)25-11;13-16-15-4-6-21-8-10-22-9-7-20-5-3-14-11(17)1-2-12(18)19;3-2(4,5)1(6)7;1-2/h5,7,18-19H,1-4,6,8-17H2,(H2,31,37)(H,33,42)(H2,30,34,35);3-4,7-8H,1-2,5-6,17H2,(H2,19,22)(H2,18,20,21);1-10H2,(H,14,17)(H,18,19);(H,6,7);1H3/i;;;;1D.

What are the key properties of 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid?

9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid has a molecular weight of 1443.47 g/mol, XLogP of 6.27, 42 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-oxononanamide;5-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;deuterio(fluoro)methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158296695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).