methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate

C25H21FN4O4S — CID 176913319

IUPACmethyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate
SMILESCCS(=O)(=O)c1cnc(C#Cc2ccc3[nH]ccc3c2)nc1Nc1ccc(CC(=O)OC)c(F)c1
InChIInChI=1S/C25H21FN4O4S/c1-3-35(32,33)22-15-28-23(9-5-16-4-8-21-18(12-16)10-11-27-21)30-25(22)29-19-7-6-17(20(26)14-19)13-24(31)34-2/h4,6-8,10-12,14-15,27H,3,13H2,1-2H3,(H,28,29,30)
InChIKeyXNBBFFBQWMHKAQ-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate

methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate (PubChem CID 176913319) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate
PubChem CID176913319
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Namemethyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate
SMILESCCS(=O)(=O)c1cnc(C#Cc2ccc3[nH]ccc3c2)nc1Nc1ccc(CC(=O)OC)c(F)c1
InChIInChI=1S/C25H21FN4O4S/c1-3-35(32,33)22-15-28-23(9-5-16-4-8-21-18(12-16)10-11-27-21)30-25(22)29-19-7-6-17(20(26)14-19)13-24(31)34-2/h4,6-8,10-12,14-15,27H,3,13H2,1-2H3,(H,28,29,30)
InChIKeyXNBBFFBQWMHKAQ-UHFFFAOYSA-N
XLogP3.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate (CID 176913319) is methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate is CCS(=O)(=O)c1cnc(C#Cc2ccc3[nH]ccc3c2)nc1Nc1ccc(CC(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
The InChIKey is XNBBFFBQWMHKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-3-35(32,33)22-15-28-23(9-5-16-4-8-21-18(12-16)10-11-27-21)30-25(22)29-19-7-6-17(20(26)14-19)13-24(31)34-2/h4,6-8,10-12,14-15,27H,3,13H2,1-2H3,(H,28,29,30).
What are the key properties of methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate?
methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate has a molecular weight of 492.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-ethylsulfonyl-2-[2-(1H-indol-5-yl)ethynyl]pyrimidin-4-yl]amino]-2-fluorophenyl]acetate is sourced from PubChem (CID 176913319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).