(E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol

C31H39F2N7O2 — CID 70863800

About (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol

(E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol (PubChem CID 70863800) has the molecular formula C31H39F2N7O2 and a molecular weight of 579.70 g/mol. Its IUPAC name is (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol.

Molecular Properties

• Compound Name: (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol
• PubChem CID: 70863800
• Molecular Formula: C31H39F2N7O2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol
• SMILES: CC#CCN(C/C(C)=C/O)C1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C31H39F2N7O2/c1-3-4-13-39(20-22(2)21-41)24-11-9-23(10-12-24)19-34-31-36-27(38-14-16-42-17-15-38)18-28(37-31)40-26-8-6-5-7-25(26)35-30(40)29(32)33/h5-8,18,21,23-24,29,41H,9-17,19-20H2,1-2H3,(H,34,36,37)/b22-21+
• InChIKey: JBUVVUCOQVPPSK-QURGRASLSA-N
• XLogP: 5.35
• TPSA: 91.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol?

The IUPAC name of (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol (CID 70863800) is (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol.

What is the SMILES notation for (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol?

The canonical SMILES for (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol is CC#CCN(C/C(C)=C/O)C1CCC(CNc2nc(N3CCOCC3)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol?

The InChIKey is JBUVVUCOQVPPSK-QURGRASLSA-N. The full InChI is InChI=1S/C31H39F2N7O2/c1-3-4-13-39(20-22(2)21-41)24-11-9-23(10-12-24)19-34-31-36-27(38-14-16-42-17-15-38)18-28(37-31)40-26-8-6-5-7-25(26)35-30(40)29(32)33/h5-8,18,21,23-24,29,41H,9-17,19-20H2,1-2H3,(H,34,36,37)/b22-21+.

What are the key properties of (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol?

(E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol has a molecular weight of 579.70 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol is sourced from PubChem (CID 70863800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).