1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one

C23H24FN5O2 — CID 148742082

IUPAC1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C)ccc(C)c1F
InChIInChI=1S/C23H24FN5O2/c1-6-16(30)9-17-18(8-7-13(2)21(17)24)27-22-15(4)12-26-23(29-22)28-19-10-20(31-5)25-11-14(19)3/h6-8,10-12H,1,9H2,2-5H3,(H2,25,26,27,28,29)
InChIKeyODANMLPSZXKWKU-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.73
Rot. Bonds8

About 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one

1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one (PubChem CID 148742082) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one
PubChem CID148742082
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C)ccc(C)c1F
InChIInChI=1S/C23H24FN5O2/c1-6-16(30)9-17-18(8-7-13(2)21(17)24)27-22-15(4)12-26-23(29-22)28-19-10-20(31-5)25-11-14(19)3/h6-8,10-12H,1,9H2,2-5H3,(H2,25,26,27,28,29)
InChIKeyODANMLPSZXKWKU-UHFFFAOYSA-N
XLogP4.73
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide
CID 90331177
5-[4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethyl-phenyl]furan-2-carbonitrile
CID 5270801
3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138023
5-chloro-2-N-(2-methoxy-4-pyridinyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665823
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-pyridin-4-ylacetamide
CID 59509028
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-pyridin-3-ylacetamide
CID 59509147
3-({4-[(3-Methoxyphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138029
4-(4-Methoxyanilino)-3,5,10,14-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-9-one
CID 45379714
2-amino-8-isopropyl-4-methoxy-6-(6-methoxypyridin-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 52945133
2-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134796960
4-fluoro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799604
N-[1-[4-(4-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]-4-methoxybenzamide
CID 145961292

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one?
The IUPAC name of 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one (CID 148742082) is 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C)ccc(C)c1F.
What is the InChIKey of 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one?
The InChIKey is ODANMLPSZXKWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-6-16(30)9-17-18(8-7-13(2)21(17)24)27-22-15(4)12-26-23(29-22)28-19-10-20(31-5)25-11-14(19)3/h6-8,10-12H,1,9H2,2-5H3,(H2,25,26,27,28,29).
What are the key properties of 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one?
1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one has a molecular weight of 421.48 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 148742082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).