[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone

C25H29F2N7O3 — CID 56837992

About [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone

[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 56837992) has the molecular formula C25H29F2N7O3 and a molecular weight of 513.55 g/mol. Its IUPAC name is [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
• PubChem CID: 56837992
• Molecular Formula: C25H29F2N7O3
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.23
• IUPAC Name: [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
• SMILES: O=C([C@H]1CCCO1)N1CC[C@H](Nc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C25H29F2N7O3/c26-22(27)23-29-17-4-1-2-5-18(17)34(23)21-14-20(30-25(31-21)32-9-12-36-13-10-32)28-16-7-8-33(15-16)24(35)19-6-3-11-37-19/h1-2,4-5,14,16,19,22H,3,6-13,15H2,(H,28,30,31)/t16-,19+/m0/s1
• InChIKey: SUIKEKRETAJLRJ-QFBILLFUSA-N
• XLogP: 2.78
• TPSA: 97.64 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	513.55
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?

The IUPAC name of [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 56837992) is [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone.

What is the SMILES notation for [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?

The canonical SMILES for [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone is O=C([C@H]1CCCO1)N1CC[C@H](Nc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)C1.

What is the InChIKey of [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?

The InChIKey is SUIKEKRETAJLRJ-QFBILLFUSA-N. The full InChI is InChI=1S/C25H29F2N7O3/c26-22(27)23-29-17-4-1-2-5-18(17)34(23)21-14-20(30-25(31-21)32-9-12-36-13-10-32)28-16-7-8-33(15-16)24(35)19-6-3-11-37-19/h1-2,4-5,14,16,19,22H,3,6-13,15H2,(H,28,30,31)/t16-,19+/m0/s1.

What are the key properties of [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?

[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 513.55 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 56837992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).