N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide

C26H33N7O2S2 — CID 143465046

About N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide

N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide (PubChem CID 143465046) has the molecular formula C26H33N7O2S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide.

Molecular Properties

• Compound Name: N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide
• PubChem CID: 143465046
• Molecular Formula: C26H33N7O2S2
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide
• SMILES: CSc1sc(Nc2nc(/C(=C/CCNC=O)COC(C)(C)C)cn3c(-c4cnn(C)c4)cnc23)cc1C
• InChI: InChI=1S/C26H33N7O2S2/c1-17-10-22(37-25(17)36-6)31-23-24-28-12-21(19-11-29-32(5)13-19)33(24)14-20(30-23)18(8-7-9-27-16-34)15-35-26(2,3)4/h8,10-14,16H,7,9,15H2,1-6H3,(H,27,34)(H,30,31)/b18-8+
• InChIKey: MSMBKLVDFFONSU-QGMBQPNBSA-N
• XLogP: 5.30
• TPSA: 98.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide?

The IUPAC name of N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide (CID 143465046) is N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide.

What is the SMILES notation for N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide?

The canonical SMILES for N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide is CSc1sc(Nc2nc(/C(=C/CCNC=O)COC(C)(C)C)cn3c(-c4cnn(C)c4)cnc23)cc1C.

What is the InChIKey of N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide?

The InChIKey is MSMBKLVDFFONSU-QGMBQPNBSA-N. The full InChI is InChI=1S/C26H33N7O2S2/c1-17-10-22(37-25(17)36-6)31-23-24-28-12-21(19-11-29-32(5)13-19)33(24)14-20(30-23)18(8-7-9-27-16-34)15-35-26(2,3)4/h8,10-14,16H,7,9,15H2,1-6H3,(H,27,34)(H,30,31)/b18-8+.

What are the key properties of N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide?

N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide has a molecular weight of 539.73 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-4-[8-[(4-methyl-5-methylsulfanylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-5-[(2-methylpropan-2-yl)oxy]pent-3-enyl]formamide is sourced from PubChem (CID 143465046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).