phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate

C29H24FN5O4S — CID 135333183

IUPACphenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)Oc1ccccc1
InChIInChI=1S/C29H24FN5O4S/c1-3-38-24-15-25(40-28(24)29(36)39-19-7-5-4-6-8-19)22-14-26(34-17-33-22)32-11-12-35-18(16-31)13-20-23(37-2)10-9-21(30)27(20)35/h4-10,13-15,17H,3,11-12H2,1-2H3,(H,32,33,34)
InChIKeyJYGORZJPZSPYLF-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.91
Rot. Bonds10

About phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate

phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate (PubChem CID 135333183) has the molecular formula C29H24FN5O4S and a molecular weight of 557.61 g/mol. Its IUPAC name is phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate.

Molecular Properties

Compound Namephenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate
PubChem CID135333183
Molecular FormulaC29H24FN5O4S
Molecular Weight557.61 g/mol
Exact Mass557.15
IUPAC Namephenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)Oc1ccccc1
InChIInChI=1S/C29H24FN5O4S/c1-3-38-24-15-25(40-28(24)29(36)39-19-7-5-4-6-8-19)22-14-26(34-17-33-22)32-11-12-35-18(16-31)13-20-23(37-2)10-9-21(30)27(20)35/h4-10,13-15,17H,3,11-12H2,1-2H3,(H,32,33,34)
InChIKeyJYGORZJPZSPYLF-UHFFFAOYSA-N
XLogP5.91
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
The IUPAC name of phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate (CID 135333183) is phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate.
What is the SMILES notation for phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
The canonical SMILES for phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate is CCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
The InChIKey is JYGORZJPZSPYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O4S/c1-3-38-24-15-25(40-28(24)29(36)39-19-7-5-4-6-8-19)22-14-26(34-17-33-22)32-11-12-35-18(16-31)13-20-23(37-2)10-9-21(30)27(20)35/h4-10,13-15,17H,3,11-12H2,1-2H3,(H,32,33,34).
What are the key properties of phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate?
phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate has a molecular weight of 557.61 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylate is sourced from PubChem (CID 135333183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).