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

C25H28N6O2 — CID 152950941

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

4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 152950941) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[4-[(2-tert-butylpyrazol-3-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-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 152950941
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3ccnn3C(C)(C)C)c12
• InChI: InChI=1S/C25H28N6O2/c1-13-22(14(2)33-30-13)18-11-19-17(12-21(18)32-7)23-20(27-15(3)28-24(23)29-19)10-16-8-9-26-31(16)25(4,5)6/h8-9,11-12H,10H2,1-7H3,(H,27,28,29)
• InChIKey: UORQLKSCPMAAEM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-tert-butylpyrazol-3-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-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 152950941) is 4-[4-[(2-tert-butylpyrazol-3-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-[(2-tert-butylpyrazol-3-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-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3ccnn3C(C)(C)C)c12.

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

The InChIKey is UORQLKSCPMAAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-13-22(14(2)33-30-13)18-11-19-17(12-21(18)32-7)23-20(27-15(3)28-24(23)29-19)10-16-8-9-26-31(16)25(4,5)6/h8-9,11-12H,10H2,1-7H3,(H,27,28,29).

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

4-[4-[(2-tert-butylpyrazol-3-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 444.54 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-tert-butylpyrazol-3-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 152950941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).