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

C23H18F2N6O2 — CID 86721826

IUPACN-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C23H18F2N6O2/c1-2-20(32)30-18-4-3-5-19(9-18)33-23-21(22(26)27-13-28-23)15-10-29-31(12-15)11-14-6-16(24)8-17(25)7-14/h2-10,12-13H,1,11H2,(H,30,32)(H2,26,27,28)
InChIKeyVUPGFOHYRLUQGL-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.17
Rot. Bonds7

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

N-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 86721826) has the molecular formula C23H18F2N6O2 and a molecular weight of 448.43 g/mol. Its IUPAC name is N-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID86721826
Molecular FormulaC23H18F2N6O2
Molecular Weight448.43 g/mol
Exact Mass448.15
IUPAC NameN-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C23H18F2N6O2/c1-2-20(32)30-18-4-3-5-19(9-18)33-23-21(22(26)27-13-28-23)15-10-29-31(12-15)11-14-6-16(24)8-17(25)7-14/h2-10,12-13H,1,11H2,(H,30,32)(H2,26,27,28)
InChIKeyVUPGFOHYRLUQGL-UHFFFAOYSA-N
XLogP4.17
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.17
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-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 86721826) is N-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cc(F)cc(F)c3)c2)c1.
What is the InChIKey of N-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is VUPGFOHYRLUQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2/c1-2-20(32)30-18-4-3-5-19(9-18)33-23-21(22(26)27-13-28-23)15-10-29-31(12-15)11-14-6-16(24)8-17(25)7-14/h2-10,12-13H,1,11H2,(H,30,32)(H2,26,27,28).
What are the key properties of N-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[6-amino-5-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 448.43 g/mol, XLogP of 4.17, 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-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 86721826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).