2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol

C27H30F2N8O — CID 129102578

IUPAC2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
SMILESCC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(CCO)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C27H30F2N8O/c1-27(2)6-5-23-33-25-19(28)13-17(14-21(25)37(23)27)24-20(29)16-31-26(34-24)32-22-4-3-18(15-30-22)36-9-7-35(8-10-36)11-12-38/h3-4,13-16,38H,5-12H2,1-2H3,(H,30,31,32,34)
InChIKeyGGZVKRXAOUQBQV-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol

2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 129102578) has the molecular formula C27H30F2N8O and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
PubChem CID129102578
Molecular FormulaC27H30F2N8O
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol
SMILESCC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(CCO)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C27H30F2N8O/c1-27(2)6-5-23-33-25-19(28)13-17(14-21(25)37(23)27)24-20(29)16-31-26(34-24)32-22-4-3-18(15-30-22)36-9-7-35(8-10-36)11-12-38/h3-4,13-16,38H,5-12H2,1-2H3,(H,30,31,32,34)
InChIKeyGGZVKRXAOUQBQV-UHFFFAOYSA-N
XLogP3.71
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol (CID 129102578) is 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol is CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(CCO)CC6)cn5)ncc4F)cc3n21.
What is the InChIKey of 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is GGZVKRXAOUQBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O/c1-27(2)6-5-23-33-25-19(28)13-17(14-21(25)37(23)27)24-20(29)16-31-26(34-24)32-22-4-3-18(15-30-22)36-9-7-35(8-10-36)11-12-38/h3-4,13-16,38H,5-12H2,1-2H3,(H,30,31,32,34).
What are the key properties of 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol?
2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 520.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 129102578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).