[2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate

C27H31Cl2N5O6S — CID 175111446

About [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate

[2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate (PubChem CID 175111446) has the molecular formula C27H31Cl2N5O6S and a molecular weight of 624.55 g/mol. Its IUPAC name is [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate.

Molecular Properties

• Compound Name: [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate
• PubChem CID: 175111446
• Molecular Formula: C27H31Cl2N5O6S
• Molecular Weight: 624.55 g/mol
• Exact Mass: 623.14
• IUPAC Name: [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate
• SMILES: CCS(=O)(=O)Oc1cc(Oc2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2)nc(-c2cc(Cl)cc(Cl)c2)c1
• InChI: InChI=1S/C27H31Cl2N5O6S/c1-5-41(36,37)40-21-13-23(17-10-18(28)12-19(29)11-17)33-24(14-21)38-22-15-30-25(31-16-22)34-8-6-20(7-9-34)32-26(35)39-27(2,3)4/h10-16,20H,5-9H2,1-4H3,(H,32,35)
• InChIKey: JWOKXWPWRAVQTM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate?

The IUPAC name of [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate (CID 175111446) is [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate.

What is the SMILES notation for [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate?

The canonical SMILES for [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate is CCS(=O)(=O)Oc1cc(Oc2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2)nc(-c2cc(Cl)cc(Cl)c2)c1.

What is the InChIKey of [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate?

The InChIKey is JWOKXWPWRAVQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O6S/c1-5-41(36,37)40-21-13-23(17-10-18(28)12-19(29)11-17)33-24(14-21)38-22-15-30-25(31-16-22)34-8-6-20(7-9-34)32-26(35)39-27(2,3)4/h10-16,20H,5-9H2,1-4H3,(H,32,35).

What are the key properties of [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate?

[2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate has a molecular weight of 624.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate is sourced from PubChem (CID 175111446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).