N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C26H21FN4O3 — CID 89266761

IUPACN-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(OCc3ccccc3)cc2F)c1
InChIInChI=1S/C26H21FN4O3/c1-2-23(32)31-18-9-6-10-20(13-18)34-26-24(25(28)29-16-30-26)21-12-11-19(14-22(21)27)33-15-17-7-4-3-5-8-17/h2-14,16H,1,15H2,(H,31,32)(H2,28,29,30)
InChIKeyISDRVKAMUYEMLX-UHFFFAOYSA-N
MW456.48 g/mol
LogP5.36
Rot. Bonds8

About N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 89266761) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID89266761
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC NameN-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(OCc3ccccc3)cc2F)c1
InChIInChI=1S/C26H21FN4O3/c1-2-23(32)31-18-9-6-10-20(13-18)34-26-24(25(28)29-16-30-26)21-12-11-19(14-22(21)27)33-15-17-7-4-3-5-8-17/h2-14,16H,1,15H2,(H,31,32)(H2,28,29,30)
InChIKeyISDRVKAMUYEMLX-UHFFFAOYSA-N
XLogP5.36
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.36
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-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 89266761) is N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(OCc3ccccc3)cc2F)c1.
What is the InChIKey of N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is ISDRVKAMUYEMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-2-23(32)31-18-9-6-10-20(13-18)34-26-24(25(28)29-16-30-26)21-12-11-19(14-22(21)27)33-15-17-7-4-3-5-8-17/h2-14,16H,1,15H2,(H,31,32)(H2,28,29,30).
What are the key properties of N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 456.48 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-(2-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 89266761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).