ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate

C20H26N6O2S — CID 155720483

About ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate

ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate (PubChem CID 155720483) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate
• PubChem CID: 155720483
• Molecular Formula: C20H26N6O2S
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.18
• IUPAC Name: ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate
• SMILES: CC.CCOC(=O)c1ccc(Cn2ccc3cnc(NC(/C=N/C)=C/N)nc32)s1
• InChI: InChI=1S/C18H20N6O2S.C2H6/c1-3-26-17(25)15-5-4-14(27-15)11-24-7-6-12-9-21-18(23-16(12)24)22-13(8-19)10-20-2;1-2/h4-10H,3,11,19H2,1-2H3,(H,21,22,23);1-2H3/b13-8+,20-10+
• InChIKey: ISGIPJUHCVEKNS-DYEWBXEXSA-N
• XLogP: 3.66
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate?

The IUPAC name of ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate (CID 155720483) is ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate.

What is the SMILES notation for ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate?

The canonical SMILES for ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate is CC.CCOC(=O)c1ccc(Cn2ccc3cnc(NC(/C=N/C)=C/N)nc32)s1.

What is the InChIKey of ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate?

The InChIKey is ISGIPJUHCVEKNS-DYEWBXEXSA-N. The full InChI is InChI=1S/C18H20N6O2S.C2H6/c1-3-26-17(25)15-5-4-14(27-15)11-24-7-6-12-9-21-18(23-16(12)24)22-13(8-19)10-20-2;1-2/h4-10H,3,11,19H2,1-2H3,(H,21,22,23);1-2H3/b13-8+,20-10+;.

What are the key properties of ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate?

ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate has a molecular weight of 414.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 5-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 155720483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).