N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine

C28H32F2N8O — CID 122657617

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (PubChem CID 122657617) has the molecular formula C28H32F2N8O and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
• PubChem CID: 122657617
• Molecular Formula: C28H32F2N8O
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)[C@H](COC)CC6)n3)nc2)CC1
• InChI: InChI=1S/C28H32F2N8O/c1-3-36-8-10-37(11-9-36)16-18-4-6-24(31-14-18)33-28-32-15-22(30)26(35-28)19-12-21(29)27-23(13-19)38-20(17-39-2)5-7-25(38)34-27/h4,6,12-15,20H,3,5,7-11,16-17H2,1-2H3,(H,31,32,33,35)/t20-/m0/s1
• InChIKey: JYKYIWPUEKTWIW-FQEVSTJZSA-N
• XLogP: 4.18
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (CID 122657617) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)[C@H](COC)CC6)n3)nc2)CC1.

What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

The InChIKey is JYKYIWPUEKTWIW-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32F2N8O/c1-3-36-8-10-37(11-9-36)16-18-4-6-24(31-14-18)33-28-32-15-22(30)26(35-28)19-12-21(29)27-23(13-19)38-20(17-39-2)5-7-25(38)34-27/h4,6,12-15,20H,3,5,7-11,16-17H2,1-2H3,(H,31,32,33,35)/t20-/m0/s1.

What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine has a molecular weight of 534.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is sourced from PubChem (CID 122657617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).