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

C26H20N6O2 — CID 90226010

IUPACN-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)Nc1cccc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H20N6O2/c1-17(15-27)26(33)32-20-7-5-6-18(14-20)23-24(28)29-16-30-25(23)31-19-10-12-22(13-11-19)34-21-8-3-2-4-9-21/h2-14,16H,1H2,(H,32,33)(H3,28,29,30,31)
InChIKeyVEPGNJICATZFSP-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.28
Rot. Bonds7

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

N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide (PubChem CID 90226010) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide
PubChem CID90226010
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC NameN-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)Nc1cccc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H20N6O2/c1-17(15-27)26(33)32-20-7-5-6-18(14-20)23-24(28)29-16-30-25(23)31-19-10-12-22(13-11-19)34-21-8-3-2-4-9-21/h2-14,16H,1H2,(H,32,33)(H3,28,29,30,31)
InChIKeyVEPGNJICATZFSP-UHFFFAOYSA-N
XLogP5.28
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
CID 90225748
N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762
N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
CID 90225963
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-N-methoxy-N-methylbenzamide
CID 89286056
N-[3-[[6-amino-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]amino]cyclobutyl]-2-cyanoprop-2-enamide
CID 90226009
2-[4-[1-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]ethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225912
N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide
CID 123774108
N-[3-[6-amino-5-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
CID 90225891
N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide
CID 90225849
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
4-N-(4-phenoxyphenyl)-5-(1,2,3,6-tetrahydropyridin-5-yl)pyrimidine-4,6-diamine
CID 90199490

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide (CID 90226010) is N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)Nc1cccc(-c2c(N)ncnc2Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is VEPGNJICATZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2/c1-17(15-27)26(33)32-20-7-5-6-18(14-20)23-24(28)29-16-30-25(23)31-19-10-12-22(13-11-19)34-21-8-3-2-4-9-21/h2-14,16H,1H2,(H,32,33)(H3,28,29,30,31).
What are the key properties of N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide?
N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 448.49 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 90226010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).