N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine

C27H27F3N8 — CID 122666569

About N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine

N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (PubChem CID 122666569) has the molecular formula C27H27F3N8 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
• PubChem CID: 122666569
• Molecular Formula: C27H27F3N8
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
• SMILES: FC[C@@H]1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CC7CCC(C6)N7)cn5)ncc4F)cc3n21
• InChI: InChI=1S/C27H27F3N8/c28-9-19-4-6-24-35-26-20(29)7-16(8-22(26)38(19)24)25-21(30)11-32-27(36-25)34-23-5-1-15(10-31-23)12-37-13-17-2-3-18(14-37)33-17/h1,5,7-8,10-11,17-19,33H,2-4,6,9,12-14H2,(H,31,32,34,36)/t17?,18?,19-/m0/s1
• InChIKey: YPAYQMWOEHLNCT-ACBHZAAOSA-N
• XLogP: 4.30
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

The IUPAC name of N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (CID 122666569) is N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

The canonical SMILES for N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is FC[C@@H]1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CC7CCC(C6)N7)cn5)ncc4F)cc3n21.

What is the InChIKey of N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

The InChIKey is YPAYQMWOEHLNCT-ACBHZAAOSA-N. The full InChI is InChI=1S/C27H27F3N8/c28-9-19-4-6-24-35-26-20(29)7-16(8-22(26)38(19)24)25-21(30)11-32-27(36-25)34-23-5-1-15(10-31-23)12-37-13-17-2-3-18(14-37)33-17/h1,5,7-8,10-11,17-19,33H,2-4,6,9,12-14H2,(H,31,32,34,36)/t17?,18?,19-/m0/s1.

What are the key properties of N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine has a molecular weight of 520.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is sourced from PubChem (CID 122666569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).