(E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide

C25H34N8O3S — CID 145172401

IUPAC(E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide
SMILESC=N/C=C(\C=N\CCN(C)c1nc(-c2ccc(CCCC)s2)nc(N2CCOCC2)c1N=C)C(=O)NO
InChIInChI=1S/C25H34N8O3S/c1-5-6-7-19-8-9-20(37-19)22-29-23(21(27-3)24(30-22)33-12-14-36-15-13-33)32(4)11-10-28-17-18(16-26-2)25(34)31-35/h8-9,16-17,35H,2-3,5-7,10-15H2,1,4H3,(H,31,34)/b18-16+,28-17+
InChIKeyLRIBXXUHGXGRMO-SESODYGISA-N
MW526.67 g/mol
LogP3.31
Rot. Bonds13

About (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide

(E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide (PubChem CID 145172401) has the molecular formula C25H34N8O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide
PubChem CID145172401
Molecular FormulaC25H34N8O3S
Molecular Weight526.67 g/mol
Exact Mass526.25
IUPAC Name(E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide
SMILESC=N/C=C(\C=N\CCN(C)c1nc(-c2ccc(CCCC)s2)nc(N2CCOCC2)c1N=C)C(=O)NO
InChIInChI=1S/C25H34N8O3S/c1-5-6-7-19-8-9-20(37-19)22-29-23(21(27-3)24(30-22)33-12-14-36-15-13-33)32(4)11-10-28-17-18(16-26-2)25(34)31-35/h8-9,16-17,35H,2-3,5-7,10-15H2,1,4H3,(H,31,34)/b18-16+,28-17+
InChIKeyLRIBXXUHGXGRMO-SESODYGISA-N
XLogP3.31
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(Z)-[2-[[2-(4-amino-3-methanimidoylphenyl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyl-butylamino]methyliminomethyl]-3-(methylideneamino)prop-2-enal
CID 145172451
4-[[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
CID 66585863
2,2-dimethyl-N-[[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]propanamide
CID 17455867
N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23489511
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
(4-butylphenyl)-(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7439367
N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N'-methyloctanehydrazide
CID 5297351
N-ethyl-N-[[4-[2-(methylamino)ethyl]morpholin-3-yl]methyl]-5-(methylideneamino)-2-[3-(1-methylpyrazol-3-yl)phenyl]-6-morpholin-4-ylpyrimidin-4-amine
CID 168921087
[2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate
CID 15838542
1-[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 141367165
N-butyl-N-methyl-3-(2-morpholin-4-yl-4-pyridinyl)propanamide
CID 53186040
2-[[2-[2-fluoro-5-(2-hydroxyethyl)phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 87406336

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide?
The IUPAC name of (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide (CID 145172401) is (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide.
What is the SMILES notation for (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide?
The canonical SMILES for (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide is C=N/C=C(\C=N\CCN(C)c1nc(-c2ccc(CCCC)s2)nc(N2CCOCC2)c1N=C)C(=O)NO.
What is the InChIKey of (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide?
The InChIKey is LRIBXXUHGXGRMO-SESODYGISA-N. The full InChI is InChI=1S/C25H34N8O3S/c1-5-6-7-19-8-9-20(37-19)22-29-23(21(27-3)24(30-22)33-12-14-36-15-13-33)32(4)11-10-28-17-18(16-26-2)25(34)31-35/h8-9,16-17,35H,2-3,5-7,10-15H2,1,4H3,(H,31,34)/b18-16+,28-17+.
What are the key properties of (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide?
(E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide has a molecular weight of 526.67 g/mol, XLogP of 3.31, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[[2-(5-butylthiophen-2-yl)-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-4-yl]-methylamino]ethyliminomethyl]-N-hydroxy-3-(methylideneamino)prop-2-enamide is sourced from PubChem (CID 145172401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).