4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide

C46H49N13O5 — CID 147018211

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 147018211) has the molecular formula C46H49N13O5 and a molecular weight of 863.98 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
• PubChem CID: 147018211
• Molecular Formula: C46H49N13O5
• Molecular Weight: 863.98 g/mol
• Exact Mass: 863.40
• IUPAC Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCc2cnc(CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)[nH]2)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12
• InChI: InChI=1S/C46H49N13O5/c1-5-59-37(20-33(56-59)26-11-12-26)52-42-40-30-18-23(2)29(39-24(3)57-64-25(39)4)19-34(30)51-41(40)54-43(55-42)45(62)48-17-15-27-21-49-36(50-27)10-7-16-47-32-9-6-8-28-31(32)22-58(46(28)63)35-13-14-38(60)53-44(35)61/h6,8-9,18-21,26,35,47H,5,7,10-17,22H2,1-4H3,(H,48,62)(H,49,50)(H,53,60,61)(H2,51,52,54,55)
• InChIKey: AVEORQDZZSZYLD-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 233.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	863.98
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?

The IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 147018211) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide.

What is the SMILES notation for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?

The canonical SMILES for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCc2cnc(CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)[nH]2)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12.

What is the InChIKey of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?

The InChIKey is AVEORQDZZSZYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N13O5/c1-5-59-37(20-33(56-59)26-11-12-26)52-42-40-30-18-23(2)29(39-24(3)57-64-25(39)4)19-34(30)51-41(40)54-43(55-42)45(62)48-17-15-27-21-49-36(50-27)10-7-16-47-32-9-6-8-28-31(32)22-58(46(28)63)35-13-14-38(60)53-44(35)61/h6,8-9,18-21,26,35,47H,5,7,10-17,22H2,1-4H3,(H,48,62)(H,49,50)(H,53,60,61)(H2,51,52,54,55).

What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide?

4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 863.98 g/mol, XLogP of 6.03, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-6-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 147018211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).