4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

C₂₈H₂₃F₅N₆O₃S — CID 155578351

About 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (PubChem CID 155578351) has the molecular formula C₂₈H₂₃F₅N₆O₃S and a molecular weight of 618.59 g/mol. Its IUPAC name is 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
• PubChem CID: 155578351
• Molecular Formula: C₂₈H₂₃F₅N₆O₃S
• Molecular Weight: 618.59 g/mol
• Exact Mass: 618.15
• IUPAC Name: 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
• SMILES: [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1
• InChI: InChI=1S/C28H23F5N6O3S/c29-20-21(30)23(32)26(24(33)22(20)31)43(40,41)39-12-4-5-16(13-39)38-28-19(27(35)36-14-37-28)25(34)15-8-10-18(11-9-15)42-17-6-2-1-3-7-17/h1-3,6-11,14,16,34H,4-5,12-13H2,(H3,35,36,37,38)/b34-25+
• InChIKey: MQIUPMSEWSJZIJ-YQCHCMBFSA-N
• XLogP: 5.23
• TPSA: 134.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (CID 155578351) is 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.

What is the InChIKey of 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?

The InChIKey is MQIUPMSEWSJZIJ-YQCHCMBFSA-N. The full InChI is InChI=1S/C28H23F5N6O3S/c29-20-21(30)23(32)26(24(33)22(20)31)43(40,41)39-12-4-5-16(13-39)38-28-19(27(35)36-14-37-28)25(34)15-8-10-18(11-9-15)42-17-6-2-1-3-7-17/h1-3,6-11,14,16,34H,4-5,12-13H2,(H3,35,36,37,38)/b34-25+.

What are the key properties of 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?

4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 618.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 155578351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155578351 — identifiers, structure, computed properties (public domain)

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