ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C20H20N4O5S — CID 71599503

IUPACethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1S(C)(=O)=O
InChIInChI=1S/C20H20N4O5S/c1-5-29-20(26)13-9-21-18-16(13)17(22-10-23-18)12-6-7-15(30(4,27)28)14(8-12)24-19(25)11(2)3/h6-10H,2,5H2,1,3-4H3,(H,24,25)(H,21,22,23)
InChIKeyGJGXLLYUJYHVIT-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599503) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599503
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Nameethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1S(C)(=O)=O
InChIInChI=1S/C20H20N4O5S/c1-5-29-20(26)13-9-21-18-16(13)17(22-10-23-18)12-6-7-15(30(4,27)28)14(8-12)24-19(25)11(2)3/h6-10H,2,5H2,1,3-4H3,(H,24,25)(H,21,22,23)
InChIKeyGJGXLLYUJYHVIT-UHFFFAOYSA-N
XLogP2.72
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599503) is ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1S(C)(=O)=O.
What is the InChIKey of ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is GJGXLLYUJYHVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-5-29-20(26)13-9-21-18-16(13)17(22-10-23-18)12-6-7-15(30(4,27)28)14(8-12)24-19(25)11(2)3/h6-10H,2,5H2,1,3-4H3,(H,24,25)(H,21,22,23).
What are the key properties of ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).