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

C27H30F2N8 — CID 129102600

IUPAC4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C27H30F2N8/c1-3-19-5-7-24-33-26-20(28)12-18(13-22(26)37(19)24)25-21(29)15-31-27(34-25)32-23-6-4-17(14-30-23)16-36-10-8-35(2)9-11-36/h4,6,12-15,19H,3,5,7-11,16H2,1-2H3,(H,30,31,32,34)
InChIKeyYASYFVUJCWYQTN-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.55
Rot. Bonds6

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

4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 129102600) has the molecular formula C27H30F2N8 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID129102600
Molecular FormulaC27H30F2N8
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC Name4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C27H30F2N8/c1-3-19-5-7-24-33-26-20(28)12-18(13-22(26)37(19)24)25-21(29)15-31-27(34-25)32-23-6-4-17(14-30-23)16-36-10-8-35(2)9-11-36/h4,6,12-15,19H,3,5,7-11,16H2,1-2H3,(H,30,31,32,34)
InChIKeyYASYFVUJCWYQTN-UHFFFAOYSA-N
XLogP4.55
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 129102600) is 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21.
What is the InChIKey of 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is YASYFVUJCWYQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8/c1-3-19-5-7-24-33-26-20(28)12-18(13-22(26)37(19)24)25-21(29)15-31-27(34-25)32-23-6-4-17(14-30-23)16-36-10-8-35(2)9-11-36/h4,6,12-15,19H,3,5,7-11,16H2,1-2H3,(H,30,31,32,34).
What are the key properties of 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 504.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 129102600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).