(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide

C28H27N7O4S — CID 164620691

IUPAC(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1/C=C/C(=O)NC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H27N7O4S/c1-18-12-21(15-30)13-19(2)26(18)39-27-22(6-9-25(36)32-24-10-11-35(17-24)40(3,37)38)16-31-28(34-27)33-23-7-4-20(14-29)5-8-23/h4-9,12-13,16,24H,10-11,17H2,1-3H3,(H,32,36)(H,31,33,34)/b9-6+
InChIKeyWLROGSJTOVFTST-RMKNXTFCSA-N
MW557.64 g/mol
LogP3.54
Rot. Bonds8

About (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide

(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide (PubChem CID 164620691) has the molecular formula C28H27N7O4S and a molecular weight of 557.64 g/mol. Its IUPAC name is (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide
PubChem CID164620691
Molecular FormulaC28H27N7O4S
Molecular Weight557.64 g/mol
Exact Mass557.18
IUPAC Name(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1/C=C/C(=O)NC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H27N7O4S/c1-18-12-21(15-30)13-19(2)26(18)39-27-22(6-9-25(36)32-24-10-11-35(17-24)40(3,37)38)16-31-28(34-27)33-23-7-4-20(14-29)5-8-23/h4-9,12-13,16,24H,10-11,17H2,1-3H3,(H,32,36)(H,31,33,34)/b9-6+
InChIKeyWLROGSJTOVFTST-RMKNXTFCSA-N
XLogP3.54
TPSA161.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-cyanoanilino)-5-[(E)-3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-1-enyl]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 162620893
(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
CID 10476102
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855613
4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide
CID 165369249
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699347
4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 44576555
N-[3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]methanesulfonamide
CID 67338943
3-[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]benzamide
CID 24958411
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
(E)-N-(1-methylsulfonylpiperidin-4-yl)-3-naphthalen-1-ylprop-2-enamide
CID 46566520

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide (CID 164620691) is (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1/C=C/C(=O)NC1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide?
The InChIKey is WLROGSJTOVFTST-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H27N7O4S/c1-18-12-21(15-30)13-19(2)26(18)39-27-22(6-9-25(36)32-24-10-11-35(17-24)40(3,37)38)16-31-28(34-27)33-23-7-4-20(14-29)5-8-23/h4-9,12-13,16,24H,10-11,17H2,1-3H3,(H,32,36)(H,31,33,34)/b9-6+.
What are the key properties of (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide?
(E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide has a molecular weight of 557.64 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide is sourced from PubChem (CID 164620691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).