(E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide

C34H38N6O4S — CID 171349109

IUPAC(E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(CCc5ccc(/C=C/CC(=O)NO)cc5)CC4)cc3)n2)cc1
InChIInChI=1S/C34H38N6O4S/c1-45(43,44)39-30-13-11-28(12-14-30)32-19-22-35-34(37-32)36-29-15-17-31(18-16-29)40-23-20-27(21-24-40)10-9-26-7-5-25(6-8-26)3-2-4-33(41)38-42/h2-3,5-8,11-19,22,27,39,42H,4,9-10,20-21,23-24H2,1H3,(H,38,41)(H,35,36,37)/b3-2+
InChIKeyHCBAGPOEIWZQBJ-NSCUHMNNSA-N
MW626.78 g/mol
LogP6.02
Rot. Bonds12

About (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide

(E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide (PubChem CID 171349109) has the molecular formula C34H38N6O4S and a molecular weight of 626.78 g/mol. Its IUPAC name is (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide
PubChem CID171349109
Molecular FormulaC34H38N6O4S
Molecular Weight626.78 g/mol
Exact Mass626.27
IUPAC Name(E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(CCc5ccc(/C=C/CC(=O)NO)cc5)CC4)cc3)n2)cc1
InChIInChI=1S/C34H38N6O4S/c1-45(43,44)39-30-13-11-28(12-14-30)32-19-22-35-34(37-32)36-29-15-17-31(18-16-29)40-23-20-27(21-24-40)10-9-26-7-5-25(6-8-26)3-2-4-33(41)38-42/h2-3,5-8,11-19,22,27,39,42H,4,9-10,20-21,23-24H2,1H3,(H,38,41)(H,35,36,37)/b3-2+
InChIKeyHCBAGPOEIWZQBJ-NSCUHMNNSA-N
XLogP6.02
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 71025276
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304825
N-(cyanomethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methanesulfonamide
CID 25061682
(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
CID 70313966
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023726
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 70315153

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide?
The IUPAC name of (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide (CID 171349109) is (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide.
What is the SMILES notation for (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide?
The canonical SMILES for (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide is CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(CCc5ccc(/C=C/CC(=O)NO)cc5)CC4)cc3)n2)cc1.
What is the InChIKey of (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide?
The InChIKey is HCBAGPOEIWZQBJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H38N6O4S/c1-45(43,44)39-30-13-11-28(12-14-30)32-19-22-35-34(37-32)36-29-15-17-31(18-16-29)40-23-20-27(21-24-40)10-9-26-7-5-25(6-8-26)3-2-4-33(41)38-42/h2-3,5-8,11-19,22,27,39,42H,4,9-10,20-21,23-24H2,1H3,(H,38,41)(H,35,36,37)/b3-2+.
What are the key properties of (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide?
(E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide has a molecular weight of 626.78 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-4-[4-[2-[1-[4-[[4-[4-(methanesulfonamido)phenyl]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl]phenyl]but-3-enamide is sourced from PubChem (CID 171349109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).