N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide

C25H18F2N4O3 — CID 89266802

IUPACN-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c(F)cc1F
InChIInChI=1S/C25H18F2N4O3/c1-2-22(32)31-20-13-21(19(27)12-18(20)26)34-25-23(24(28)29-14-30-25)15-8-10-17(11-9-15)33-16-6-4-3-5-7-16/h2-14H,1H2,(H,31,32)(H2,28,29,30)
InChIKeyLRWLLFDRRDVEKC-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.71
Rot. Bonds7

About N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide

N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide (PubChem CID 89266802) has the molecular formula C25H18F2N4O3 and a molecular weight of 460.44 g/mol. Its IUPAC name is N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide
PubChem CID89266802
Molecular FormulaC25H18F2N4O3
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC NameN-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c(F)cc1F
InChIInChI=1S/C25H18F2N4O3/c1-2-22(32)31-20-13-21(19(27)12-18(20)26)34-25-23(24(28)29-14-30-25)15-8-10-17(11-9-15)33-16-6-4-3-5-7-16/h2-14H,1H2,(H,31,32)(H2,28,29,30)
InChIKeyLRWLLFDRRDVEKC-UHFFFAOYSA-N
XLogP5.71
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide (CID 89266802) is N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c(F)cc1F.
What is the InChIKey of N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide?
The InChIKey is LRWLLFDRRDVEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O3/c1-2-22(32)31-20-13-21(19(27)12-18(20)26)34-25-23(24(28)29-14-30-25)15-8-10-17(11-9-15)33-16-6-4-3-5-7-16/h2-14H,1H2,(H,31,32)(H2,28,29,30).
What are the key properties of N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide?
N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide has a molecular weight of 460.44 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2,4-difluorophenyl]prop-2-enamide is sourced from PubChem (CID 89266802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).