(E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide

C24H24FN7O2 — CID 73291831

IUPAC(E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(F)c(-c2cnn3ccccc23)n1
InChIInChI=1S/C24H24FN7O2/c1-31(2)11-6-8-22(33)28-16-9-10-21(34-3)19(13-16)29-24-26-15-18(25)23(30-24)17-14-27-32-12-5-4-7-20(17)32/h4-10,12-15H,11H2,1-3H3,(H,28,33)(H,26,29,30)/b8-6+
InChIKeyFKHFNUOLPRKNAT-SOFGYWHQSA-N
MW461.50 g/mol
LogP3.74
Rot. Bonds8

About (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide (PubChem CID 73291831) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide
PubChem CID73291831
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name(E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(F)c(-c2cnn3ccccc23)n1
InChIInChI=1S/C24H24FN7O2/c1-31(2)11-6-8-22(33)28-16-9-10-21(34-3)19(13-16)29-24-26-15-18(25)23(30-24)17-14-27-32-12-5-4-7-20(17)32/h4-10,12-15H,11H2,1-3H3,(H,28,33)(H,26,29,30)/b8-6+
InChIKeyFKHFNUOLPRKNAT-SOFGYWHQSA-N
XLogP3.74
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide (CID 73291831) is (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide is COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(F)c(-c2cnn3ccccc23)n1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide?
The InChIKey is FKHFNUOLPRKNAT-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-31(2)11-6-8-22(33)28-16-9-10-21(34-3)19(13-16)29-24-26-15-18(25)23(30-24)17-14-27-32-12-5-4-7-20(17)32/h4-10,12-15H,11H2,1-3H3,(H,28,33)(H,26,29,30)/b8-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide has a molecular weight of 461.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[(5-fluoro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 73291831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).