(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide

C40H44N8O5S — CID 89266653

IUPAC(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide
SMILESNc1ncnc(Oc2cccc(NC(=O)/C=C/CN3CCN(C(=O)CCCC[C@@H]4SCC5NC(=O)NC54)CC3)c2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H44N8O5S/c41-38-36(27-15-17-30(18-16-27)52-29-9-2-1-3-10-29)39(43-26-42-38)53-31-11-6-8-28(24-31)44-34(49)13-7-19-47-20-22-48(23-21-47)35(50)14-5-4-12-33-37-32(25-54-33)45-40(51)46-37/h1-3,6-11,13,15-18,24,26,32-33,37H,4-5,12,14,19-23,25H2,(H,44,49)(H2,41,42,43)(H2,45,46,51)/b13-7+/t32?,33-,37?/m0/s1
InChIKeyHSNXAMKDBZRGPI-MABIXITBSA-N
MW748.91 g/mol
LogP5.68
Rot. Bonds14

About (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide

(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide (PubChem CID 89266653) has the molecular formula C40H44N8O5S and a molecular weight of 748.91 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide
PubChem CID89266653
Molecular FormulaC40H44N8O5S
Molecular Weight748.91 g/mol
Exact Mass748.32
IUPAC Name(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide
SMILESNc1ncnc(Oc2cccc(NC(=O)/C=C/CN3CCN(C(=O)CCCC[C@@H]4SCC5NC(=O)NC54)CC3)c2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H44N8O5S/c41-38-36(27-15-17-30(18-16-27)52-29-9-2-1-3-10-29)39(43-26-42-38)53-31-11-6-8-28(24-31)44-34(49)13-7-19-47-20-22-48(23-21-47)35(50)14-5-4-12-33-37-32(25-54-33)45-40(51)46-37/h1-3,6-11,13,15-18,24,26,32-33,37H,4-5,12,14,19-23,25H2,(H,44,49)(H2,41,42,43)(H2,45,46,51)/b13-7+/t32?,33-,37?/m0/s1
InChIKeyHSNXAMKDBZRGPI-MABIXITBSA-N
XLogP5.68
TPSA164.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide with MolForge

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Related Compounds

(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-4-[4-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperazin-1-yl]but-2-enamide
CID 90225984
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pentanamide
CID 145001625
(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide
CID 146827288
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-aminophenyl)pentanamide
CID 139783405
4-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 42924009
N-[3-[2-[2-[3-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[2-[4-[4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]ethyl]pentanediamide
CID 137146664
N-[4-[methyl-[4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]-N'-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
CID 72541676
(E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
CID 71113493
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
N-[6-[4-[5-[4-[6-[2-[acetyl(methyl)amino]ethyl-methylamino]pyrazin-2-yl]oxyphenyl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 71679750
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-yl]-6-oxohexyl]pentanamide
CID 171038208
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 95397007

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide (CID 89266653) is (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide is Nc1ncnc(Oc2cccc(NC(=O)/C=C/CN3CCN(C(=O)CCCC[C@@H]4SCC5NC(=O)NC54)CC3)c2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide?
The InChIKey is HSNXAMKDBZRGPI-MABIXITBSA-N. The full InChI is InChI=1S/C40H44N8O5S/c41-38-36(27-15-17-30(18-16-27)52-29-9-2-1-3-10-29)39(43-26-42-38)53-31-11-6-8-28(24-31)44-34(49)13-7-19-47-20-22-48(23-21-47)35(50)14-5-4-12-33-37-32(25-54-33)45-40(51)46-37/h1-3,6-11,13,15-18,24,26,32-33,37H,4-5,12,14,19-23,25H2,(H,44,49)(H2,41,42,43)(H2,45,46,51)/b13-7+/t32?,33-,37?/m0/s1.
What are the key properties of (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide?
(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide has a molecular weight of 748.91 g/mol, XLogP of 5.68, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 89266653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).