methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate

C29H35F2N7O4 — CID 159095406

About methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate

methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 159095406) has the molecular formula C29H35F2N7O4 and a molecular weight of 583.64 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate
• PubChem CID: 159095406
• Molecular Formula: C29H35F2N7O4
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.27
• IUPAC Name: methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1CCN(C2CCC(Nc3nc(N4CCOCC4)cc(-n4c(C(F)F)nc5ccccc54)n3)CC2)C1=O
• InChI: InChI=1S/C29H35F2N7O4/c1-41-25(39)16-18-10-11-37(28(18)40)20-8-6-19(7-9-20)32-29-34-23(36-12-14-42-15-13-36)17-24(35-29)38-22-5-3-2-4-21(22)33-27(38)26(30)31/h2-5,17-20,26H,6-16H2,1H3,(H,32,34,35)/t18-,19?,20?/m0/s1
• InChIKey: KCPGWXAGAGVVEP-HDYDNRTBSA-N
• XLogP: 3.72
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate (CID 159095406) is methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1CCN(C2CCC(Nc3nc(N4CCOCC4)cc(-n4c(C(F)F)nc5ccccc54)n3)CC2)C1=O.

What is the InChIKey of methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate?

The InChIKey is KCPGWXAGAGVVEP-HDYDNRTBSA-N. The full InChI is InChI=1S/C29H35F2N7O4/c1-41-25(39)16-18-10-11-37(28(18)40)20-8-6-19(7-9-20)32-29-34-23(36-12-14-42-15-13-36)17-24(35-29)38-22-5-3-2-4-21(22)33-27(38)26(30)31/h2-5,17-20,26H,6-16H2,1H3,(H,32,34,35)/t18-,19?,20?/m0/s1.

What are the key properties of methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate?

methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 583.64 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]cyclohexyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 159095406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).