5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine

C27H34ClN8O3S- — CID 170309977

About 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine

5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine (PubChem CID 170309977) has the molecular formula C27H34ClN8O3S- and a molecular weight of 586.14 g/mol. Its IUPAC name is 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
• PubChem CID: 170309977
• Molecular Formula: C27H34ClN8O3S-
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.22
• IUPAC Name: 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(=O)[O-])n1
• InChI: InChI=1S/C27H35ClN8O3S/c1-34-13-15-36(16-14-34)19-9-11-35(12-10-19)20-7-8-24(25(17-20)39-2)31-27-29-18-21(28)26(32-27)30-22-5-3-4-6-23(22)33-40(37)38/h3-8,17-19,33H,9-16H2,1-2H3,(H,37,38)(H2,29,30,31,32)/p-1
• InChIKey: ITMQTUMWCHFXRT-UHFFFAOYSA-M
• XLogP: 4.05
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine?

The IUPAC name of 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine (CID 170309977) is 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine.

What is the SMILES notation for 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine?

The canonical SMILES for 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(=O)[O-])n1.

What is the InChIKey of 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine?

The InChIKey is ITMQTUMWCHFXRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H35ClN8O3S/c1-34-13-15-36(16-14-34)19-9-11-35(12-10-19)20-7-8-24(25(17-20)39-2)31-27-29-18-21(28)26(32-27)30-22-5-3-4-6-23(22)33-40(37)38/h3-8,17-19,33H,9-16H2,1-2H3,(H,37,38)(H2,29,30,31,32)/p-1.

What are the key properties of 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine?

5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 586.14 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 170309977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).