4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile

C26H29F2N7O — CID 122520741

About 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile

4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile (PubChem CID 122520741) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile
• PubChem CID: 122520741
• Molecular Formula: C26H29F2N7O
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.24
• IUPAC Name: 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile
• SMILES: C=C/C=C(\C(N)c1ncnc(Oc2cc(F)c3c(cc(C)n3C(C)C)c2F)c1C#N)N1CCNCC1
• InChI: InChI=1S/C26H29F2N7O/c1-5-6-20(34-9-7-31-8-10-34)23(30)24-18(13-29)26(33-14-32-24)36-21-12-19(27)25-17(22(21)28)11-16(4)35(25)15(2)3/h5-6,11-12,14-15,23,31H,1,7-10,30H2,2-4H3/b20-6+
• InChIKey: FEJIFXDAXZFOAI-CGOBSMCZSA-N
• XLogP: 4.24
• TPSA: 105.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile?

The IUPAC name of 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile (CID 122520741) is 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile is C=C/C=C(\C(N)c1ncnc(Oc2cc(F)c3c(cc(C)n3C(C)C)c2F)c1C#N)N1CCNCC1.

What is the InChIKey of 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile?

The InChIKey is FEJIFXDAXZFOAI-CGOBSMCZSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-5-6-20(34-9-7-31-8-10-34)23(30)24-18(13-29)26(33-14-32-24)36-21-12-19(27)25-17(22(21)28)11-16(4)35(25)15(2)3/h5-6,11-12,14-15,23,31H,1,7-10,30H2,2-4H3/b20-6+.

What are the key properties of 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile?

4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile has a molecular weight of 493.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-1-amino-2-piperazin-1-ylpenta-2,4-dienyl]-6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile is sourced from PubChem (CID 122520741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).