1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one

C45H54N10OS — CID 158150303

About 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one

1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one (PubChem CID 158150303) has the molecular formula C45H54N10OS and a molecular weight of 783.06 g/mol. Its IUPAC name is 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one.

Molecular Properties

• Compound Name: 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one
• PubChem CID: 158150303
• Molecular Formula: C45H54N10OS
• Molecular Weight: 783.06 g/mol
• Exact Mass: 782.42
• IUPAC Name: 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one
• SMILES: CCCCn1cc2ccccc2n1.CCCCn1ncc2ccccc21.CCc1cc2c(N3CCN(C(=O)CCCn4ncc5ccccc54)CC3)ncnc2s1
• InChI: InChI=1S/C23H26N6OS.2C11H14N2/c1-2-18-14-19-22(24-16-25-23(19)31-18)28-12-10-27(11-13-28)21(30)8-5-9-29-20-7-4-3-6-17(20)15-26-29;1-2-3-8-13-9-10-6-4-5-7-11(10)12-13;1-2-3-8-13-11-7-5-4-6-10(11)9-12-13/h3-4,6-7,14-16H,2,5,8-13H2,1H3;2*4-7,9H,2-3,8H2,1H3
• InChIKey: FVAGJTVPHVLMLQ-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 102.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.06
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one?

The IUPAC name of 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one (CID 158150303) is 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one.

What is the SMILES notation for 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one?

The canonical SMILES for 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one is CCCCn1cc2ccccc2n1.CCCCn1ncc2ccccc21.CCc1cc2c(N3CCN(C(=O)CCCn4ncc5ccccc54)CC3)ncnc2s1.

What is the InChIKey of 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one?

The InChIKey is FVAGJTVPHVLMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS.2C11H14N2/c1-2-18-14-19-22(24-16-25-23(19)31-18)28-12-10-27(11-13-28)21(30)8-5-9-29-20-7-4-3-6-17(20)15-26-29;1-2-3-8-13-9-10-6-4-5-7-11(10)12-13;1-2-3-8-13-11-7-5-4-6-10(11)9-12-13/h3-4,6-7,14-16H,2,5,8-13H2,1H3;2*4-7,9H,2-3,8H2,1H3.

What are the key properties of 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one?

1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one has a molecular weight of 783.06 g/mol, XLogP of 9.41, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one is sourced from PubChem (CID 158150303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).