4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine

C27H36F2N8OS — CID 118892134

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine (PubChem CID 118892134) has the molecular formula C27H36F2N8OS and a molecular weight of 558.70 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine
• PubChem CID: 118892134
• Molecular Formula: C27H36F2N8OS
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.27
• IUPAC Name: 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine
• SMILES: FC(F)c1nc2ccccc2n1-c1cc(N2CCOCC2)nc(NCC2CCN(C3CCN(S)CC3)CC2)n1
• InChI: InChI=1S/C27H36F2N8OS/c28-25(29)26-31-21-3-1-2-4-22(21)37(26)24-17-23(35-13-15-38-16-14-35)32-27(33-24)30-18-19-5-9-34(10-6-19)20-7-11-36(39)12-8-20/h1-4,17,19-20,25,39H,5-16,18H2,(H,30,32,33)
• InChIKey: RFCPRRBWFUCFHA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine?

The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine (CID 118892134) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine is FC(F)c1nc2ccccc2n1-c1cc(N2CCOCC2)nc(NCC2CCN(C3CCN(S)CC3)CC2)n1.

What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine?

The InChIKey is RFCPRRBWFUCFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N8OS/c28-25(29)26-31-21-3-1-2-4-22(21)37(26)24-17-23(35-13-15-38-16-14-35)32-27(33-24)30-18-19-5-9-34(10-6-19)20-7-11-36(39)12-8-20/h1-4,17,19-20,25,39H,5-16,18H2,(H,30,32,33).

What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine?

4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 558.70 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 118892134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).