3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole

C28H39N9O2SSi — CID 162715739

About 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole

3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole (PubChem CID 162715739) has the molecular formula C28H39N9O2SSi and a molecular weight of 593.83 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole
• PubChem CID: 162715739
• Molecular Formula: C28H39N9O2SSi
• Molecular Weight: 593.83 g/mol
• Exact Mass: 593.27
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole
• SMILES: CN1CCN(c2n[nH]c3cc(Nc4ncc(CC[Si](C)(C)C)c(Nc5ccccc5CNS(=O)O)n4)ccc23)CC1
• InChI: InChI=1S/C28H39N9O2SSi/c1-36-12-14-37(15-13-36)27-23-10-9-22(17-25(23)34-35-27)31-28-29-18-21(11-16-41(2,3)4)26(33-28)32-24-8-6-5-7-20(24)19-30-40(38)39/h5-10,17-18,30H,11-16,19H2,1-4H3,(H,34,35)(H,38,39)(H2,29,31,32,33)
• InChIKey: SZPSLHJFIUODBK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 134.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.83
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole?

The IUPAC name of 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole (CID 162715739) is 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole.

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole is CN1CCN(c2n[nH]c3cc(Nc4ncc(CC[Si](C)(C)C)c(Nc5ccccc5CNS(=O)O)n4)ccc23)CC1.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole?

The InChIKey is SZPSLHJFIUODBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O2SSi/c1-36-12-14-37(15-13-36)27-23-10-9-22(17-25(23)34-35-27)31-28-29-18-21(11-16-41(2,3)4)26(33-28)32-24-8-6-5-7-20(24)19-30-40(38)39/h5-10,17-18,30H,11-16,19H2,1-4H3,(H,34,35)(H,38,39)(H2,29,31,32,33).

What are the key properties of 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole?

3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole has a molecular weight of 593.83 g/mol, XLogP of 4.70, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-6-[[4-[2-[(sulfinoamino)methyl]anilino]-5-(2-trimethylsilylethyl)pyrimidin-2-yl]amino]-1H-indazole is sourced from PubChem (CID 162715739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).