1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one

C35H44F2N6O4 — CID 147164090

About 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one

1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one (PubChem CID 147164090) has the molecular formula C35H44F2N6O4 and a molecular weight of 650.77 g/mol. Its IUPAC name is 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one
• PubChem CID: 147164090
• Molecular Formula: C35H44F2N6O4
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.34
• IUPAC Name: 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one
• SMILES: O=C(CNC12CC3CC(CC(O)(C3)C1)C2)CC1CCC(Oc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C35H44F2N6O4/c36-31(37)32-39-27-3-1-2-4-28(27)43(32)29-15-30(41-33(40-29)42-9-11-46-12-10-42)47-26-7-5-22(6-8-26)14-25(44)20-38-34-16-23-13-24(17-34)19-35(45,18-23)21-34/h1-4,15,22-24,26,31,38,45H,5-14,16-21H2
• InChIKey: BWKJAOWZWLJOQP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one?

The IUPAC name of 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one (CID 147164090) is 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one.

What is the SMILES notation for 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one?

The canonical SMILES for 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one is O=C(CNC12CC3CC(CC(O)(C3)C1)C2)CC1CCC(Oc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one?

The InChIKey is BWKJAOWZWLJOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N6O4/c36-31(37)32-39-27-3-1-2-4-28(27)43(32)29-15-30(41-33(40-29)42-9-11-46-12-10-42)47-26-7-5-22(6-8-26)14-25(44)20-38-34-16-23-13-24(17-34)19-35(45,18-23)21-34/h1-4,15,22-24,26,31,38,45H,5-14,16-21H2.

What are the key properties of 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one?

1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one has a molecular weight of 650.77 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-3-[(3-hydroxy-1-adamantyl)amino]propan-2-one is sourced from PubChem (CID 147164090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).