(E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol

C29H39F2N7O2 — CID 70863695

About (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol

(E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol (PubChem CID 70863695) has the molecular formula C29H39F2N7O2 and a molecular weight of 555.67 g/mol. Its IUPAC name is (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol.

Molecular Properties

• Compound Name: (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol
• PubChem CID: 70863695
• Molecular Formula: C29H39F2N7O2
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.31
• IUPAC Name: (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol
• SMILES: C/C(=C\O)C(C)NC1CCC(CNc2nc(N3CCOC[C@@H]3C)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C29H39F2N7O2/c1-18(16-39)20(3)33-22-10-8-21(9-11-22)15-32-29-35-25(37-12-13-40-17-19(37)2)14-26(36-29)38-24-7-5-4-6-23(24)34-28(38)27(30)31/h4-7,14,16,19-22,27,33,39H,8-13,15,17H2,1-3H3,(H,32,35,36)/b18-16+/t19-,20?,21?,22?/m0/s1
• InChIKey: BUZHRDYYJSDHIA-SAWVSBGESA-N
• XLogP: 5.39
• TPSA: 100.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol?

The IUPAC name of (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol (CID 70863695) is (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol.

What is the SMILES notation for (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol?

The canonical SMILES for (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol is C/C(=C\O)C(C)NC1CCC(CNc2nc(N3CCOC[C@@H]3C)cc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol?

The InChIKey is BUZHRDYYJSDHIA-SAWVSBGESA-N. The full InChI is InChI=1S/C29H39F2N7O2/c1-18(16-39)20(3)33-22-10-8-21(9-11-22)15-32-29-35-25(37-12-13-40-17-19(37)2)14-26(36-29)38-24-7-5-4-6-23(24)34-28(38)27(30)31/h4-7,14,16,19-22,27,33,39H,8-13,15,17H2,1-3H3,(H,32,35,36)/b18-16+/t19-,20?,21?,22?/m0/s1.

What are the key properties of (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol?

(E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol has a molecular weight of 555.67 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylbut-1-en-1-ol is sourced from PubChem (CID 70863695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).