6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one

C26H26F2N4OS — CID 170148341

IUPAC6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one
SMILESCSC1(c2cc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(C)CN(C)C5=O)n3)ccc2F)CC1
InChIInChI=1S/C26H26F2N4OS/c1-25(2)14-32(3)23(33)17-7-5-15(11-18(17)25)22-21(28)13-29-24(31-22)30-16-6-8-20(27)19(12-16)26(34-4)9-10-26/h5-8,11-13H,9-10,14H2,1-4H3,(H,29,30,31)
InChIKeyZCALJPUJYSNBJD-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.88
Rot. Bonds5

About 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one

6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one (PubChem CID 170148341) has the molecular formula C26H26F2N4OS and a molecular weight of 480.58 g/mol. Its IUPAC name is 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one
PubChem CID170148341
Molecular FormulaC26H26F2N4OS
Molecular Weight480.58 g/mol
Exact Mass480.18
IUPAC Name6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one
SMILESCSC1(c2cc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(C)CN(C)C5=O)n3)ccc2F)CC1
InChIInChI=1S/C26H26F2N4OS/c1-25(2)14-32(3)23(33)17-7-5-15(11-18(17)25)22-21(28)13-29-24(31-22)30-16-6-8-20(27)19(12-16)26(34-4)9-10-26/h5-8,11-13H,9-10,14H2,1-4H3,(H,29,30,31)
InChIKeyZCALJPUJYSNBJD-UHFFFAOYSA-N
XLogP5.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one?
The IUPAC name of 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one (CID 170148341) is 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one.
What is the SMILES notation for 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one?
The canonical SMILES for 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one is CSC1(c2cc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(C)CN(C)C5=O)n3)ccc2F)CC1.
What is the InChIKey of 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one?
The InChIKey is ZCALJPUJYSNBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4OS/c1-25(2)14-32(3)23(33)17-7-5-15(11-18(17)25)22-21(28)13-29-24(31-22)30-16-6-8-20(27)19(12-16)26(34-4)9-10-26/h5-8,11-13H,9-10,14H2,1-4H3,(H,29,30,31).
What are the key properties of 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one?
6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one has a molecular weight of 480.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-2-[4-fluoro-3-(1-methylsulfanylcyclopropyl)anilino]pyrimidin-4-yl]-2,4,4-trimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 170148341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).