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

C25H21N5O2 — CID 71473856

IUPACN-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H21N5O2/c1-2-22(31)29-19-8-6-7-17(15-19)23-24(26)27-16-28-25(23)30-18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
InChIKeyYZBXYPYYWUFAEL-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.39
Rot. Bonds7

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

N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 71473856) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID71473856
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC NameN-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H21N5O2/c1-2-22(31)29-19-8-6-7-17(15-19)23-24(26)27-16-28-25(23)30-18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
InChIKeyYZBXYPYYWUFAEL-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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Related Compounds

Evobrutinib
CID 71479709
1-(4-(((6-Amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)methyl)-4-fluoropiperidin-1-yl)prop-2-en-1-one
CID 86721856
Ast-487
CID 11409972
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 44433472
N-(4-[4-benzyloxyanilino]quinazolin-6-yl)acrylamide
CID 9930632
N-(4-[4-phenoxyanilino]quinazolin-6-yl)acrylamide
CID 10547930
N-(6-{4-[3-(3-Trifluoromethyl-phenyl)-ureido]-phenoxy}-pyrimidin-4-yl)-acetamide
CID 11201276
6-(3-aminophenyl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11336923
4-Quinazolin-4-yl-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11396174

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide (CID 71473856) is N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is YZBXYPYYWUFAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-2-22(31)29-19-8-6-7-17(15-19)23-24(26)27-16-28-25(23)30-18-11-13-21(14-12-18)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-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]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-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 71473856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).