N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H21N5O2 — CID 71474167

IUPACN-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
InChIKeyLTEDLCRFOMFLOT-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.39
Rot. Bonds7

About N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 71474167) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID71474167
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC NameN-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
InChIKeyLTEDLCRFOMFLOT-UHFFFAOYSA-N
XLogP5.39
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.39
H-Bond Donors ≤ 53
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-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 71474167) is N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is LTEDLCRFOMFLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30).
What are the key properties of N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 423.48 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 71474167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).