1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone

C28H30N8O3 — CID 118340570

About 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone

1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone (PubChem CID 118340570) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone
• PubChem CID: 118340570
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C3CN(C(C)=O)C3)c12
• InChI: InChI=1S/C28H30N8O3/c1-13-25(14(2)39-34-13)20-8-22-19(9-23(20)38-5)26-27(31-22)29-15(3)30-28(26)32-24-10-21(17-6-7-17)33-36(24)18-11-35(12-18)16(4)37/h8-10,17-18H,6-7,11-12H2,1-5H3,(H2,29,30,31,32)
• InChIKey: AMEWXRSMEWJXJT-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 126.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone (CID 118340570) is 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C3CN(C(C)=O)C3)c12.

What is the InChIKey of 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone?

The InChIKey is AMEWXRSMEWJXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-13-25(14(2)39-34-13)20-8-22-19(9-23(20)38-5)26-27(31-22)29-15(3)30-28(26)32-24-10-21(17-6-7-17)33-36(24)18-11-35(12-18)16(4)37/h8-10,17-18H,6-7,11-12H2,1-5H3,(H2,29,30,31,32).

What are the key properties of 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone?

1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone has a molecular weight of 526.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 118340570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).