N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C137H188N32O14S4 — CID 157346781

About N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 157346781) has the molecular formula C137H188N32O14S4 and a molecular weight of 2635.49 g/mol. Its IUPAC name is N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 157346781
• Molecular Formula: C137H188N32O14S4
• Molecular Weight: 2635.49 g/mol
• Exact Mass: 2633.39
• IUPAC Name: N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.CCCCCCCC/C=C/CCCCCCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.COCCOCCOCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.Cc1cc(Nc2cc(N3CCN(C(=O)COCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
• InChI: InChI=1S/C40H58N8O2S.C40H56N8O2S.C29H38N8O5S.C28H36N8O5S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(49)48-27-25-47(26-28-48)37-30-35(42-36-29-31(2)45-46-36)43-40(44-37)51-34-23-21-33(22-24-34)41-39(50)32-19-20-32;1-20-17-25(35-34-20)31-24-18-26(36-9-11-37(12-10-36)27(38)19-42-16-15-41-14-13-40-2)33-29(32-24)43-23-7-5-22(6-8-23)30-28(39)21-3-4-21;1-19-16-24(34-33-19)30-23-17-25(35-8-10-36(11-9-35)26(38)18-41-15-14-40-13-12-37)32-28(31-23)42-22-6-4-21(5-7-22)29-27(39)20-2-3-20/h10-11,21-24,29-30,32H,3-9,12-20,25-28H2,1-2H3,(H,41,50)(H2,42,43,44,45,46);7-8,10-11,21-24,29-30,32H,3-6,9,12-20,25-28H2,1-2H3,(H,41,50)(H2,42,43,44,45,46);5-8,17-18,21H,3-4,9-16,19H2,1-2H3,(H,30,39)(H2,31,32,33,34,35);4-7,16-17,20,37H,2-3,8-15,18H2,1H3,(H,29,39)(H2,30,31,32,33,34)/b11-10+;8-7+,11-10+
• InChIKey: BHBHJHRQECKFIT-QIUDHHFQSA-N
• XLogP: 24.16
• TPSA: 542.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 72
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2635.49
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 157346781) is N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CCCCC/C=C/C/C=C/CCCCCCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.CCCCCCCC/C=C/CCCCCCCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.COCCOCCOCC(=O)N1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1.Cc1cc(Nc2cc(N3CCN(C(=O)COCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.

What is the InChIKey of N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The InChIKey is BHBHJHRQECKFIT-QIUDHHFQSA-N. The full InChI is InChI=1S/C40H58N8O2S.C40H56N8O2S.C29H38N8O5S.C28H36N8O5S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(49)48-27-25-47(26-28-48)37-30-35(42-36-29-31(2)45-46-36)43-40(44-37)51-34-23-21-33(22-24-34)41-39(50)32-19-20-32;1-20-17-25(35-34-20)31-24-18-26(36-9-11-37(12-10-36)27(38)19-42-16-15-41-14-13-40-2)33-29(32-24)43-23-7-5-22(6-8-23)30-28(39)21-3-4-21;1-19-16-24(34-33-19)30-23-17-25(35-8-10-36(11-9-35)26(38)18-41-15-14-40-13-12-37)32-28(31-23)42-22-6-4-21(5-7-22)29-27(39)20-2-3-20/h10-11,21-24,29-30,32H,3-9,12-20,25-28H2,1-2H3,(H,41,50)(H2,42,43,44,45,46);7-8,10-11,21-24,29-30,32H,3-6,9,12-20,25-28H2,1-2H3,(H,41,50)(H2,42,43,44,45,46);5-8,17-18,21H,3-4,9-16,19H2,1-2H3,(H,30,39)(H2,31,32,33,34,35);4-7,16-17,20,37H,2-3,8-15,18H2,1H3,(H,29,39)(H2,30,31,32,33,34)/b11-10+;8-7+,11-10+;;.

What are the key properties of N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 2635.49 g/mol, XLogP of 24.16, 72 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(9E,12E)-octadeca-9,12-dienoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-[(E)-octadec-9-enoyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157346781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).