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

C20H20N4O3 — CID 71599595

IUPACethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C
InChIInChI=1S/C20H20N4O3/c1-5-27-20(26)14-9-21-18-16(14)17(22-10-23-18)13-7-6-12(4)15(8-13)24-19(25)11(2)3/h6-10H,2,5H2,1,3-4H3,(H,24,25)(H,21,22,23)
InChIKeyAPMYECWQUSYEAM-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.62
Rot. Bonds5

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

ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599595) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599595
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Nameethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESC=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C
InChIInChI=1S/C20H20N4O3/c1-5-27-20(26)14-9-21-18-16(14)17(22-10-23-18)13-7-6-12(4)15(8-13)24-19(25)11(2)3/h6-10H,2,5H2,1,3-4H3,(H,24,25)(H,21,22,23)
InChIKeyAPMYECWQUSYEAM-UHFFFAOYSA-N
XLogP3.62
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599595) is ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1C.
What is the InChIKey of ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is APMYECWQUSYEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-5-27-20(26)14-9-21-18-16(14)17(22-10-23-18)13-7-6-12(4)15(8-13)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-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).