4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C₂₆H₃₀N₆O₂ — CID 158061373

About 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 158061373) has the molecular formula C₂₆H₃₀N₆O₂ and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 158061373
• Molecular Formula: C₂₆H₃₀N₆O₂
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: CCn1nc(C(C)C)cc1Cc1nc(C)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
• InChI: InChI=1S/C26H30N6O2/c1-8-32-17(9-20(30-32)13(2)3)10-22-25-18-12-23(33-7)19(24-14(4)31-34-15(24)5)11-21(18)29-26(25)28-16(6)27-22/h9,11-13H,8,10H2,1-7H3,(H,27,28,29)
• InChIKey: FKRQKAAIKWJOTP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 158061373) is 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is CCn1nc(C(C)C)cc1Cc1nc(C)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12.

What is the InChIKey of 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is FKRQKAAIKWJOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-8-32-17(9-20(30-32)13(2)3)10-22-25-18-12-23(33-7)19(24-14(4)31-34-15(24)5)11-21(18)29-26(25)28-16(6)27-22/h9,11-13H,8,10H2,1-7H3,(H,27,28,29).

What are the key properties of 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?

4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 458.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 158061373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158061373 — identifiers, structure, computed properties (public domain)

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