4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H48N10O8 — CID 159902662

About 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 159902662) has the molecular formula C45H48N10O8 and a molecular weight of 856.94 g/mol. Its IUPAC name is 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 159902662
• Molecular Formula: C45H48N10O8
• Molecular Weight: 856.94 g/mol
• Exact Mass: 856.37
• IUPAC Name: 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)CCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12
• InChI: InChI=1S/C45H48N10O8/c1-5-54-35(22-31(52-54)26-11-12-26)48-42-39-29-20-23(2)28(37-24(3)53-63-25(37)4)21-32(29)47-41(39)50-40(51-42)34(56)10-7-16-61-18-19-62-17-15-46-30-9-6-8-27-38(30)45(60)55(44(27)59)33-13-14-36(57)49-43(33)58/h6,8-9,20-22,26,33,46H,5,7,10-19H2,1-4H3,(H,49,57,58)(H2,47,48,50,51)
• InChIKey: PHPRSILTSYJTDH-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 228.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.94
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 159902662) is 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCn1nc(C2CC2)cc1Nc1nc(C(=O)CCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(C)cc3c12.

What is the InChIKey of 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PHPRSILTSYJTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N10O8/c1-5-54-35(22-31(52-54)26-11-12-26)48-42-39-29-20-23(2)28(37-24(3)53-63-25(37)4)21-32(29)47-41(39)50-40(51-42)34(56)10-7-16-61-18-19-62-17-15-46-30-9-6-8-27-38(30)45(60)55(44(27)59)33-13-14-36(57)49-43(33)58/h6,8-9,20-22,26,33,46H,5,7,10-19H2,1-4H3,(H,49,57,58)(H2,47,48,50,51).

What are the key properties of 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 856.94 g/mol, XLogP of 6.04, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-9H-pyrimido[4,5-b]indol-2-yl]-4-oxobutoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 159902662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).