1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

C24H25FN4O2 — CID 158281367

IUPAC1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)c(F)cc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C
InChIInChI=1S/C24H25FN4O2/c1-6-18(30)10-17-9-15(3)20(25)12-22(17)27-23-16(4)13-26-24(29-23)28-21-11-19(31-5)8-7-14(21)2/h6-9,11-13H,1,10H2,2-5H3,(H2,26,27,28,29)
InChIKeyXVGHAZVEOSRUGQ-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.33
Rot. Bonds8

About 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (PubChem CID 158281367) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
PubChem CID158281367
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)c(F)cc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C
InChIInChI=1S/C24H25FN4O2/c1-6-18(30)10-17-9-15(3)20(25)12-22(17)27-23-16(4)13-26-24(29-23)28-21-11-19(31-5)8-7-14(21)2/h6-9,11-13H,1,10H2,2-5H3,(H2,26,27,28,29)
InChIKeyXVGHAZVEOSRUGQ-UHFFFAOYSA-N
XLogP5.33
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The IUPAC name of 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (CID 158281367) is 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The canonical SMILES for 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)c(F)cc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C.
What is the InChIKey of 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
The InChIKey is XVGHAZVEOSRUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-6-18(30)10-17-9-15(3)20(25)12-22(17)27-23-16(4)13-26-24(29-23)28-21-11-19(31-5)8-7-14(21)2/h6-9,11-13H,1,10H2,2-5H3,(H2,26,27,28,29).
What are the key properties of 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?
1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one has a molecular weight of 420.49 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 158281367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).