5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

C31H36F2N8 — CID 122666613

About 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 122666613) has the molecular formula C31H36F2N8 and a molecular weight of 558.68 g/mol. Its IUPAC name is 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 122666613
• Molecular Formula: C31H36F2N8
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: C[C@@H]1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCC7(CCN(C)CC7)CC6)cn5)ncc4F)cc3n21
• InChI: InChI=1S/C31H36F2N8/c1-20-3-6-27-37-29-23(32)15-22(16-25(29)41(20)27)28-24(33)18-35-30(38-28)36-26-5-4-21(17-34-26)19-40-13-9-31(10-14-40)7-11-39(2)12-8-31/h4-5,15-18,20H,3,6-14,19H2,1-2H3,(H,34,35,36,38)/t20-/m1/s1
• InChIKey: ZCPIZFWHMIYGNP-HXUWFJFHSA-N
• XLogP: 5.73
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 122666613) is 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is C[C@@H]1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCC7(CCN(C)CC7)CC6)cn5)ncc4F)cc3n21.

What is the InChIKey of 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is ZCPIZFWHMIYGNP-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H36F2N8/c1-20-3-6-27-37-29-23(32)15-22(16-25(29)41(20)27)28-24(33)18-35-30(38-28)36-26-5-4-21(17-34-26)19-40-13-9-31(10-14-40)7-11-39(2)12-8-31/h4-5,15-18,20H,3,6-14,19H2,1-2H3,(H,34,35,36,38)/t20-/m1/s1.

What are the key properties of 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 558.68 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 122666613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).