6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine

C26H33F2N7O2 — CID 162544076

About 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine

6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine (PubChem CID 162544076) has the molecular formula C26H33F2N7O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine
• PubChem CID: 162544076
• Molecular Formula: C26H33F2N7O2
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.27
• IUPAC Name: 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine
• SMILES: FC(F)c1nc2ccccc2n1-c1cc(NC2CCC[C@@H](N3CCOCC3)C2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C26H33F2N7O2/c27-24(28)25-30-20-6-1-2-7-21(20)35(25)23-17-22(31-26(32-23)34-10-14-37-15-11-34)29-18-4-3-5-19(16-18)33-8-12-36-13-9-33/h1-2,6-7,17-19,24H,3-5,8-16H2,(H,29,31,32)/t18?,19-/m1/s1
• InChIKey: AIGBICPDMSCXFF-MUMRKEEXSA-N
• XLogP: 3.64
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine?

The IUPAC name of 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine (CID 162544076) is 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine?

The canonical SMILES for 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine is FC(F)c1nc2ccccc2n1-c1cc(NC2CCC[C@@H](N3CCOCC3)C2)nc(N2CCOCC2)n1.

What is the InChIKey of 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine?

The InChIKey is AIGBICPDMSCXFF-MUMRKEEXSA-N. The full InChI is InChI=1S/C26H33F2N7O2/c27-24(28)25-30-20-6-1-2-7-21(20)35(25)23-17-22(31-26(32-23)34-10-14-37-15-11-34)29-18-4-3-5-19(16-18)33-8-12-36-13-9-33/h1-2,6-7,17-19,24H,3-5,8-16H2,(H,29,31,32)/t18?,19-/m1/s1.

What are the key properties of 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine?

6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine has a molecular weight of 513.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 162544076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).