1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone

C30H28N10O — CID 147177808

About 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone

1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone (PubChem CID 147177808) has the molecular formula C30H28N10O and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone
• PubChem CID: 147177808
• Molecular Formula: C30H28N10O
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.24
• IUPAC Name: 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone
• SMILES: CN1CCN(c2cnncc2CC(=O)c2cc3ccc(-c4nccc(Nc5ccc6[nH]ncc6c5)n4)cc3[nH]2)CC1
• InChI: InChI=1S/C30H28N10O/c1-39-8-10-40(11-9-39)27-18-33-32-17-22(27)15-28(41)26-13-19-2-3-20(14-25(19)36-26)30-31-7-6-29(37-30)35-23-4-5-24-21(12-23)16-34-38-24/h2-7,12-14,16-18,36H,8-11,15H2,1H3,(H,34,38)(H,31,35,37)
• InChIKey: BYZICEBTPLVFQA-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone?

The IUPAC name of 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone (CID 147177808) is 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone.

What is the SMILES notation for 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone?

The canonical SMILES for 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone is CN1CCN(c2cnncc2CC(=O)c2cc3ccc(-c4nccc(Nc5ccc6[nH]ncc6c5)n4)cc3[nH]2)CC1.

What is the InChIKey of 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone?

The InChIKey is BYZICEBTPLVFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10O/c1-39-8-10-40(11-9-39)27-18-33-32-17-22(27)15-28(41)26-13-19-2-3-20(14-25(19)36-26)30-31-7-6-29(37-30)35-23-4-5-24-21(12-23)16-34-38-24/h2-7,12-14,16-18,36H,8-11,15H2,1H3,(H,34,38)(H,31,35,37).

What are the key properties of 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone?

1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone has a molecular weight of 544.62 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]ethanone is sourced from PubChem (CID 147177808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).