N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C23H19FN6O2 — CID 86721830

IUPACN-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3ccc(F)cc3)c2)c1
InChIInChI=1S/C23H19FN6O2/c1-2-20(31)29-18-4-3-5-19(10-18)32-23-21(22(25)26-14-27-23)16-11-28-30(13-16)12-15-6-8-17(24)9-7-15/h2-11,13-14H,1,12H2,(H,29,31)(H2,25,26,27)
InChIKeyREBVBZKUFLSBNX-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.03
Rot. Bonds7

About N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 86721830) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID86721830
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC NameN-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3ccc(F)cc3)c2)c1
InChIInChI=1S/C23H19FN6O2/c1-2-20(31)29-18-4-3-5-19(10-18)32-23-21(22(25)26-14-27-23)16-11-28-30(13-16)12-15-6-8-17(24)9-7-15/h2-11,13-14H,1,12H2,(H,29,31)(H2,25,26,27)
InChIKeyREBVBZKUFLSBNX-UHFFFAOYSA-N
XLogP4.03
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 86721830) is N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3ccc(F)cc3)c2)c1.
What is the InChIKey of N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is REBVBZKUFLSBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-2-20(31)29-18-4-3-5-19(10-18)32-23-21(22(25)26-14-27-23)16-11-28-30(13-16)12-15-6-8-17(24)9-7-15/h2-11,13-14H,1,12H2,(H,29,31)(H2,25,26,27).
What are the key properties of N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 430.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 86721830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).