4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

C45H51N11O9 — CID 138500943

About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 138500943) has the molecular formula C45H51N11O9 and a molecular weight of 889.97 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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
• PubChem CID: 138500943
• Molecular Formula: C45H51N11O9
• Molecular Weight: 889.97 g/mol
• Exact Mass: 889.39
• IUPAC Name: 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCOCCOCCOCCn2c(=O)n(C3CCC(=O)NC3=O)c3ccccc32)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
• InChI: InChI=1S/C45H51N11O9/c1-5-55-36(24-30(52-55)27-10-11-27)48-41-39-28-23-35(61-4)29(38-25(2)53-65-26(38)3)22-31(28)47-40(39)50-42(51-41)44(59)46-14-16-62-18-20-64-21-19-63-17-15-54-32-8-6-7-9-33(32)56(45(54)60)34-12-13-37(57)49-43(34)58/h6-9,22-24,27,34H,5,10-21H2,1-4H3,(H,46,59)(H,49,57,58)(H2,47,48,50,51)
• InChIKey: PNCAWYMVDFBLFS-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 236.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.97
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 138500943) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCOCCOCCOCCn2c(=O)n(C3CCC(=O)NC3=O)c3ccccc32)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide?

The InChIKey is PNCAWYMVDFBLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N11O9/c1-5-55-36(24-30(52-55)27-10-11-27)48-41-39-28-23-35(61-4)29(38-25(2)53-65-26(38)3)22-31(28)47-40(39)50-42(51-41)44(59)46-14-16-62-18-20-64-21-19-63-17-15-54-32-8-6-7-9-33(32)56(45(54)60)34-12-13-37(57)49-43(34)58/h6-9,22-24,27,34H,5,10-21H2,1-4H3,(H,46,59)(H,49,57,58)(H2,47,48,50,51).

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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 889.97 g/mol, XLogP of 4.80, 20 rotatable bonds, 4 hydrogen bond donors, and 17 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-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 138500943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).