(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

C29H40N10O2 — CID 145172451

IUPAC(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
SMILES[H]/N=C/c1cc(-c2nc(N(C)CCN(CCCC)C/N=C\C(C=O)=C/N=C)c(N=C)c(N3CCOCC3)n2)ccc1N
InChIInChI=1S/C29H40N10O2/c1-5-6-9-38(21-34-19-22(20-40)18-32-2)11-10-37(4)28-26(33-3)29(39-12-14-41-15-13-39)36-27(35-28)23-7-8-25(31)24(16-23)17-30/h7-8,16-20,30H,2-3,5-6,9-15,21,31H2,1,4H3/b22-18+,30-17+,34-19-
InChIKeyBRUIRXZONUXINA-DSIVDAODSA-N
MW560.71 g/mol
LogP3.24
Rot. Bonds16

About (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

(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 (PubChem CID 145172451) has the molecular formula C29H40N10O2 and a molecular weight of 560.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145172451
Molecular FormulaC29H40N10O2
Molecular Weight560.71 g/mol
Exact Mass560.33
IUPAC Name(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
SMILES[H]/N=C/c1cc(-c2nc(N(C)CCN(CCCC)C/N=C\C(C=O)=C/N=C)c(N=C)c(N3CCOCC3)n2)ccc1N
InChIInChI=1S/C29H40N10O2/c1-5-6-9-38(21-34-19-22(20-40)18-32-2)11-10-37(4)28-26(33-3)29(39-12-14-41-15-13-39)36-27(35-28)23-7-8-25(31)24(16-23)17-30/h7-8,16-20,30H,2-3,5-6,9-15,21,31H2,1,4H3/b22-18+,30-17+,34-19-
InChIKeyBRUIRXZONUXINA-DSIVDAODSA-N
XLogP3.24
TPSA148.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-[[2-(4-amino-3-methanimidoylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-butylamino]-N-hydroxypyrimidine-5-carboxamide
CID 149112362
(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
2-(2-aminopyrimidin-5-yl)-5-(methylideneamino)-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 143975440
4-[[4-(4-amino-3-methanimidoylphenyl)-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylcyclohexane-1-carboxamide;molecular hydrogen
CID 144559135
ethane;2-methanimidoyl-4-methylaniline;6-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyridine-2,4-diamine
CID 143341673
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123207522
[2-(4-aminophenyl)-5-ethoxy-6-morpholin-4-ylpyrimidin-4-yl]methanol
CID 67297519
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
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 130241193
N-[[2-(2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylformamide
CID 143572370
N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide
CID 130241822
(3-amino-4-methanimidoylphenyl)-morpholin-4-ylmethanone
CID 144998391

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C/c1cc(-c2nc(N(C)CCN(CCCC)C/N=C\C(C=O)=C/N=C)c(N=C)c(N3CCOCC3)n2)ccc1N.
What is the InChIKey of (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?
The InChIKey is BRUIRXZONUXINA-DSIVDAODSA-N. The full InChI is InChI=1S/C29H40N10O2/c1-5-6-9-38(21-34-19-22(20-40)18-32-2)11-10-37(4)28-26(33-3)29(39-12-14-41-15-13-39)36-27(35-28)23-7-8-25(31)24(16-23)17-30/h7-8,16-20,30H,2-3,5-6,9-15,21,31H2,1,4H3/b22-18+,30-17+,34-19-.
What are the key properties of (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?
(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 has a molecular weight of 560.71 g/mol, XLogP of 3.24, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145172451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).