[2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate

C27H34N6O6S — CID 87190317

About [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate

[2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate (PubChem CID 87190317) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate.

Molecular Properties

• Compound Name: [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate
• PubChem CID: 87190317
• Molecular Formula: C27H34N6O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.23
• IUPAC Name: [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate
• SMILES: COc1cc(Nc2nccc(Nc3cccc(C)c3N(OC=O)S(C)(=O)=O)n2)cc(OCCN2CCCCC2)c1
• InChI: InChI=1S/C27H34N6O6S/c1-20-8-7-9-24(26(20)33(39-19-34)40(3,35)36)30-25-10-11-28-27(31-25)29-21-16-22(37-2)18-23(17-21)38-15-14-32-12-5-4-6-13-32/h7-11,16-19H,4-6,12-15H2,1-3H3,(H2,28,29,30,31)
• InChIKey: PLEPDIKHZNDJOY-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate?

The IUPAC name of [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate (CID 87190317) is [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate.

What is the SMILES notation for [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate?

The canonical SMILES for [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate is COc1cc(Nc2nccc(Nc3cccc(C)c3N(OC=O)S(C)(=O)=O)n2)cc(OCCN2CCCCC2)c1.

What is the InChIKey of [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate?

The InChIKey is PLEPDIKHZNDJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-20-8-7-9-24(26(20)33(39-19-34)40(3,35)36)30-25-10-11-28-27(31-25)29-21-16-22(37-2)18-23(17-21)38-15-14-32-12-5-4-6-13-32/h7-11,16-19H,4-6,12-15H2,1-3H3,(H2,28,29,30,31).

What are the key properties of [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate?

[2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate has a molecular weight of 570.67 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate is sourced from PubChem (CID 87190317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).