4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one

C27H36F2N8O2 — CID 118892240

About 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one

4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one (PubChem CID 118892240) has the molecular formula C27H36F2N8O2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one
• PubChem CID: 118892240
• Molecular Formula: C27H36F2N8O2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.29
• IUPAC Name: 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one
• SMILES: CN1CC(CCC[C@@H](CN)CNc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1=O
• InChI: InChI=1S/C27H36F2N8O2/c1-35-17-18(13-24(35)38)5-4-6-19(15-30)16-31-22-14-23(34-27(33-22)36-9-11-39-12-10-36)37-21-8-3-2-7-20(21)32-26(37)25(28)29/h2-3,7-8,14,18-19,25H,4-6,9-13,15-17,30H2,1H3,(H,31,33,34)/t18?,19-/m0/s1
• InChIKey: AZNMIWFUGFMMRH-GGYWPGCISA-N
• XLogP: 3.23
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one?

The IUPAC name of 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one (CID 118892240) is 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one.

What is the SMILES notation for 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one?

The canonical SMILES for 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one is CN1CC(CCC[C@@H](CN)CNc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1=O.

What is the InChIKey of 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one?

The InChIKey is AZNMIWFUGFMMRH-GGYWPGCISA-N. The full InChI is InChI=1S/C27H36F2N8O2/c1-35-17-18(13-24(35)38)5-4-6-19(15-30)16-31-22-14-23(34-27(33-22)36-9-11-39-12-10-36)37-21-8-3-2-7-20(21)32-26(37)25(28)29/h2-3,7-8,14,18-19,25H,4-6,9-13,15-17,30H2,1H3,(H,31,33,34)/t18?,19-/m0/s1.

What are the key properties of 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one?

4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one has a molecular weight of 542.64 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-4-(aminomethyl)-5-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pentyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 118892240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).