[3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate

C26H29FN6O4S — CID 173133456

About [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate

[3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 173133456) has the molecular formula C26H29FN6O4S and a molecular weight of 540.62 g/mol. Its IUPAC name is [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
• PubChem CID: 173133456
• Molecular Formula: C26H29FN6O4S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.20
• IUPAC Name: [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
• SMILES: C#CCN(c1cnc(N(CC)CC)nc1Nc1cccc(OC(=O)N(C)C)c1)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H29FN6O4S/c1-6-16-33(38(35,36)22-14-12-19(27)13-15-22)23-18-28-25(32(7-2)8-3)30-24(23)29-20-10-9-11-21(17-20)37-26(34)31(4)5/h1,9-15,17-18H,7-8,16H2,2-5H3,(H,28,29,30)
• InChIKey: SEKOYUFCRGUNID-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?

The IUPAC name of [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate (CID 173133456) is [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate.

What is the SMILES notation for [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?

The canonical SMILES for [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate is C#CCN(c1cnc(N(CC)CC)nc1Nc1cccc(OC(=O)N(C)C)c1)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?

The InChIKey is SEKOYUFCRGUNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4S/c1-6-16-33(38(35,36)22-14-12-19(27)13-15-22)23-18-28-25(32(7-2)8-3)30-24(23)29-20-10-9-11-21(17-20)37-26(34)31(4)5/h1,9-15,17-18H,7-8,16H2,2-5H3,(H,28,29,30).

What are the key properties of [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate?

[3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 540.62 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 173133456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).