1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone

C27H28F2N8O — CID 130196799

IUPAC1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCC6)c5c4)n3)ccc2C1
InChIInChI=1S/C27H28F2N8O/c1-15-32-26-19(28)10-17(11-22(26)37(15)18-4-3-5-18)25-20(29)12-31-27(35-25)34-23-7-6-16-14-36(24(38)13-30-2)9-8-21(16)33-23/h6-7,10-12,18,30H,3-5,8-9,13-14H2,1-2H3,(H,31,33,34,35)
InChIKeyUTDIUAOBXDHROL-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.05
Rot. Bonds6

About 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone

1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone (PubChem CID 130196799) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone
PubChem CID130196799
Molecular FormulaC27H28F2N8O
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Name1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCC6)c5c4)n3)ccc2C1
InChIInChI=1S/C27H28F2N8O/c1-15-32-26-19(28)10-17(11-22(26)37(15)18-4-3-5-18)25-20(29)12-31-27(35-25)34-23-7-6-16-14-36(24(38)13-30-2)9-8-21(16)33-23/h6-7,10-12,18,30H,3-5,8-9,13-14H2,1-2H3,(H,31,33,34,35)
InChIKeyUTDIUAOBXDHROL-UHFFFAOYSA-N
XLogP4.05
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone (CID 130196799) is 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCC6)c5c4)n3)ccc2C1.
What is the InChIKey of 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone?
The InChIKey is UTDIUAOBXDHROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-15-32-26-19(28)10-17(11-22(26)37(15)18-4-3-5-18)25-20(29)12-31-27(35-25)34-23-7-6-16-14-36(24(38)13-30-2)9-8-21(16)33-23/h6-7,10-12,18,30H,3-5,8-9,13-14H2,1-2H3,(H,31,33,34,35).
What are the key properties of 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone?
1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone has a molecular weight of 518.57 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-cyclobutyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 130196799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).