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

C22H23N5O4 — CID 71599504

IUPACethyl 4-[4-(dimethylcarbamoyl)-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(=O)N(C)C
InChIInChI=1S/C22H23N5O4/c1-6-31-22(30)15-10-23-19-17(15)18(24-11-25-19)13-7-8-14(21(29)27(4)5)16(9-13)26-20(28)12(2)3/h7-11H,2,6H2,1,3-5H3,(H,26,28)(H,23,24,25)
InChIKeyOQUDZTBSBSXXMG-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.02
Rot. Bonds6

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

ethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599504) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599504
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Nameethyl 4-[4-(dimethylcarbamoyl)-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(=O)N(C)C
InChIInChI=1S/C22H23N5O4/c1-6-31-22(30)15-10-23-19-17(15)18(24-11-25-19)13-7-8-14(21(29)27(4)5)16(9-13)26-20(28)12(2)3/h7-11H,2,6H2,1,3-5H3,(H,26,28)(H,23,24,25)
InChIKeyOQUDZTBSBSXXMG-UHFFFAOYSA-N
XLogP3.02
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599504) is ethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(dimethylcarbamoyl)-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(=O)N(C)C.
What is the InChIKey of ethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is OQUDZTBSBSXXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-6-31-22(30)15-10-23-19-17(15)18(24-11-25-19)13-7-8-14(21(29)27(4)5)16(9-13)26-20(28)12(2)3/h7-11H,2,6H2,1,3-5H3,(H,26,28)(H,23,24,25).
What are the key properties of ethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(dimethylcarbamoyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).