6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C27H30F2N6O — CID 169080960

IUPAC6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCCN1CCN(c2cc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(C)CNC5=O)n3)ccc2F)CC1
InChIInChI=1S/C27H30F2N6O/c1-4-34-9-11-35(12-10-34)23-14-18(6-8-21(23)28)32-26-30-15-22(29)24(33-26)17-5-7-19-20(13-17)27(2,3)16-31-25(19)36/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyWNPOQCDLCBIWFA-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.33
Rot. Bonds5

About 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 169080960) has the molecular formula C27H30F2N6O and a molecular weight of 492.57 g/mol. Its IUPAC name is 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID169080960
Molecular FormulaC27H30F2N6O
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCCN1CCN(c2cc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(C)CNC5=O)n3)ccc2F)CC1
InChIInChI=1S/C27H30F2N6O/c1-4-34-9-11-35(12-10-34)23-14-18(6-8-21(23)28)32-26-30-15-22(29)24(33-26)17-5-7-19-20(13-17)27(2,3)16-31-25(19)36/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyWNPOQCDLCBIWFA-UHFFFAOYSA-N
XLogP4.33
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 169080960) is 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CCN1CCN(c2cc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(C)CNC5=O)n3)ccc2F)CC1.
What is the InChIKey of 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is WNPOQCDLCBIWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O/c1-4-34-9-11-35(12-10-34)23-14-18(6-8-21(23)28)32-26-30-15-22(29)24(33-26)17-5-7-19-20(13-17)27(2,3)16-31-25(19)36/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,31,36)(H,30,32,33).
What are the key properties of 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 492.57 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169080960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).