6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

C27H31N9 — CID 134592406

About 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine

6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 134592406) has the molecular formula C27H31N9 and a molecular weight of 481.61 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 134592406
• Molecular Formula: C27H31N9
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.27
• IUPAC Name: 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine
• SMILES: C=C/C=C(\C=C/C)C(C)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
• InChI: InChI=1S/C27H31N9/c1-5-7-21(8-6-2)20(3)23-14-28-27(29-15-23)35-11-9-34(10-12-35)26-25-13-22(18-36(25)32-19-30-26)24-16-31-33(4)17-24/h5-8,13-20H,1,9-12H2,2-4H3/b8-6-,21-7+
• InChIKey: ACJAZFBUPRSNJQ-QIUKBFBPSA-N
• XLogP: 4.04
• TPSA: 80.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?

The IUPAC name of 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 134592406) is 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine.

What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?

The canonical SMILES for 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is C=C/C=C(\C=C/C)C(C)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1.

What is the InChIKey of 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?

The InChIKey is ACJAZFBUPRSNJQ-QIUKBFBPSA-N. The full InChI is InChI=1S/C27H31N9/c1-5-7-21(8-6-2)20(3)23-14-28-27(29-15-23)35-11-9-34(10-12-35)26-25-13-22(18-36(25)32-19-30-26)24-16-31-33(4)17-24/h5-8,13-20H,1,9-12H2,2-4H3/b8-6-,21-7+.

What are the key properties of 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine?

6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 481.61 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-methylpyrazol-4-yl)-4-[4-[5-[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 134592406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).