2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium

C64H78N20O6+2 — CID 157193436

About 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium

2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium (PubChem CID 157193436) has the molecular formula C64H78N20O6+2 and a molecular weight of 1223.46 g/mol. Its IUPAC name is 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium
• PubChem CID: 157193436
• Molecular Formula: C64H78N20O6+2
• Molecular Weight: 1223.46 g/mol
• Exact Mass: 1222.64
• IUPAC Name: 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(CC[N+](C)(C)Cc4cn(C)c([N+](=O)[O-])n4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.C=CCn1c(=O)c2cnc(Nc3ccc(CC[N+](C)(C)Cc4ncn(C)c4[N+](=O)[O-])cc3)nc2n1-c1cccc(C(C)(C)C)n1
• InChI: InChI=1S/2C32H38N10O3/c1-8-17-39-29(43)25-19-33-30(37-28(25)40(39)27-11-9-10-26(36-27)32(2,3)4)34-23-14-12-22(13-15-23)16-18-42(6,7)21-24-20-38(5)31(35-24)41(44)45;1-8-17-39-30(43)24-19-33-31(37-28(24)40(39)27-11-9-10-26(36-27)32(2,3)4)35-23-14-12-22(13-15-23)16-18-42(6,7)20-25-29(41(44)45)38(5)21-34-25/h8-15,19-20H,1,16-18,21H2,2-7H3;8-15,19,21H,1,16-18,20H2,2-7H3/p+2
• InChIKey: NTOJFARXASBGSV-UHFFFAOYSA-P
• XLogP: 9.33
• TPSA: 277.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.46
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The IUPAC name of 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium (CID 157193436) is 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium.

What is the SMILES notation for 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The canonical SMILES for 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium is C=CCn1c(=O)c2cnc(Nc3ccc(CC[N+](C)(C)Cc4cn(C)c([N+](=O)[O-])n4)cc3)nc2n1-c1cccc(C(C)(C)C)n1.C=CCn1c(=O)c2cnc(Nc3ccc(CC[N+](C)(C)Cc4ncn(C)c4[N+](=O)[O-])cc3)nc2n1-c1cccc(C(C)(C)C)n1.

What is the InChIKey of 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium?

The InChIKey is NTOJFARXASBGSV-UHFFFAOYSA-P. The full InChI is InChI=1S/2C32H38N10O3/c1-8-17-39-29(43)25-19-33-30(37-28(25)40(39)27-11-9-10-26(36-27)32(2,3)4)34-23-14-12-22(13-15-23)16-18-42(6,7)21-24-20-38(5)31(35-24)41(44)45;1-8-17-39-30(43)24-19-33-31(37-28(24)40(39)27-11-9-10-26(36-27)32(2,3)4)35-23-14-12-22(13-15-23)16-18-42(6,7)20-25-29(41(44)45)38(5)21-34-25/h8-15,19-20H,1,16-18,21H2,2-7H3;8-15,19,21H,1,16-18,20H2,2-7H3/p+2.

What are the key properties of 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium?

2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium has a molecular weight of 1223.46 g/mol, XLogP of 9.33, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-2-nitroimidazol-4-yl)methyl]azanium;2-[4-[[1-(6-tert-butyl-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]ethyl-dimethyl-[(1-methyl-5-nitroimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 157193436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).