(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide

C24H22FN7O — CID 59174501

IUPAC(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide
SMILESCc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/Cn4cccn4)c3)ncc2F)c1
InChIInChI=1S/C24H22FN7O/c1-17-6-2-7-18(14-17)29-23-21(25)16-26-24(31-23)30-20-9-3-8-19(15-20)28-22(33)10-4-12-32-13-5-11-27-32/h2-11,13-16H,12H2,1H3,(H,28,33)(H2,26,29,30,31)/b10-4+
InChIKeyFWIYWUHLQNOKBL-ONNFQVAWSA-N
MW443.49 g/mol
LogP4.80
Rot. Bonds8

About (E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide

(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide (PubChem CID 59174501) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is (E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide
PubChem CID59174501
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide
SMILESCc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/Cn4cccn4)c3)ncc2F)c1
InChIInChI=1S/C24H22FN7O/c1-17-6-2-7-18(14-17)29-23-21(25)16-26-24(31-23)30-20-9-3-8-19(15-20)28-22(33)10-4-12-32-13-5-11-27-32/h2-11,13-16H,12H2,1H3,(H,28,33)(H2,26,29,30,31)/b10-4+
InChIKeyFWIYWUHLQNOKBL-ONNFQVAWSA-N
XLogP4.80
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide (CID 59174501) is (E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide is Cc1cccc(Nc2nc(Nc3cccc(NC(=O)/C=C/Cn4cccn4)c3)ncc2F)c1.
What is the InChIKey of (E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide?
The InChIKey is FWIYWUHLQNOKBL-ONNFQVAWSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-17-6-2-7-18(14-17)29-23-21(25)16-26-24(31-23)30-20-9-3-8-19(15-20)28-22(33)10-4-12-32-13-5-11-27-32/h2-11,13-16H,12H2,1H3,(H,28,33)(H2,26,29,30,31)/b10-4+.
What are the key properties of (E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide?
(E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide has a molecular weight of 443.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-4-pyrazol-1-ylbut-2-enamide is sourced from PubChem (CID 59174501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).