tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C28H36F2N8O4 — CID 69081160

About tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 69081160) has the molecular formula C28H36F2N8O4 and a molecular weight of 586.64 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 69081160
• Molecular Formula: C28H36F2N8O4
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.28
• IUPAC Name: tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C28H36F2N8O4/c1-18(31-27(40)42-28(2,3)4)25(39)37-11-9-35(10-12-37)21-17-22(36-13-15-41-16-14-36)34-26(33-21)38-20-8-6-5-7-19(20)32-24(38)23(29)30/h5-8,17-18,23H,9-16H2,1-4H3,(H,31,40)
• InChIKey: OIYPNTIYRBPDCF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 117.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 69081160) is tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is OIYPNTIYRBPDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N8O4/c1-18(31-27(40)42-28(2,3)4)25(39)37-11-9-35(10-12-37)21-17-22(36-13-15-41-16-14-36)34-26(33-21)38-20-8-6-5-7-19(20)32-24(38)23(29)30/h5-8,17-18,23H,9-16H2,1-4H3,(H,31,40).

What are the key properties of tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 586.64 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69081160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).