6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C27H31FN6O — CID 169081024

IUPAC6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCc1ccc(Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1N1CCN(C)CC1
InChIInChI=1S/C27H31FN6O/c1-17-5-7-19(14-23(17)34-11-9-33(4)10-12-34)31-26-29-15-22(28)24(32-26)18-6-8-20-21(13-18)27(2,3)16-30-25(20)35/h5-8,13-15H,9-12,16H2,1-4H3,(H,30,35)(H,29,31,32)
InChIKeyUBMRGQYCQCWPAW-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.11
Rot. Bonds4

About 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 169081024) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID169081024
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCc1ccc(Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1N1CCN(C)CC1
InChIInChI=1S/C27H31FN6O/c1-17-5-7-19(14-23(17)34-11-9-33(4)10-12-34)31-26-29-15-22(28)24(32-26)18-6-8-20-21(13-18)27(2,3)16-30-25(20)35/h5-8,13-15H,9-12,16H2,1-4H3,(H,30,35)(H,29,31,32)
InChIKeyUBMRGQYCQCWPAW-UHFFFAOYSA-N
XLogP4.11
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[3-(4-ethylpiperazin-1-yl)-4-fluoroanilino]-5-fluoropyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169080960
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one
CID 170148341
6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 176676563
6-[2-[[5-cyclopropyloxy-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[2H-isoindole-3,1'-cyclopropane]-1-one
CID 175580116
6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148315
5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 165158049
6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148388
6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139410330
5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155546039
1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159141230
6-[5-chloro-2-[[4-(methylsulfonylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 169081027

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 169081024) is 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is Cc1ccc(Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1N1CCN(C)CC1.
What is the InChIKey of 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is UBMRGQYCQCWPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-17-5-7-19(14-23(17)34-11-9-33(4)10-12-34)31-26-29-15-22(28)24(32-26)18-6-8-20-21(13-18)27(2,3)16-30-25(20)35/h5-8,13-15H,9-12,16H2,1-4H3,(H,30,35)(H,29,31,32).
What are the key properties of 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 474.58 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-[4-methyl-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169081024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).