acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide

C37H47FN8O3 — CID 144769580

IUPACacetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCC=O.CCC(C)c1cccc(N(C)C(=O)/C=C/CN(C)C)c1.Cc1ncnc(N)c1N(C)c1ccc(C(=O)Nc2ccc(F)cn2)cc1
InChIInChI=1S/C18H17FN6O.C17H26N2O.C2H4O/c1-11-16(17(20)23-10-22-11)25(2)14-6-3-12(4-7-14)18(26)24-15-8-5-13(19)9-21-15;1-6-14(2)15-9-7-10-16(13-15)19(5)17(20)11-8-12-18(3)4;1-2-3/h3-10H,1-2H3,(H2,20,22,23)(H,21,24,26);7-11,13-14H,6,12H2,1-5H3;2H,1H3/b;11-8+;
InChIKeyNONOPJXPJAIJPV-GRQPBFIBSA-N
MW670.83 g/mol
LogP6.41
Rot. Bonds10

About acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide

acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 144769580) has the molecular formula C37H47FN8O3 and a molecular weight of 670.83 g/mol. Its IUPAC name is acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Nameacetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID144769580
Molecular FormulaC37H47FN8O3
Molecular Weight670.83 g/mol
Exact Mass670.38
IUPAC Nameacetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCC=O.CCC(C)c1cccc(N(C)C(=O)/C=C/CN(C)C)c1.Cc1ncnc(N)c1N(C)c1ccc(C(=O)Nc2ccc(F)cn2)cc1
InChIInChI=1S/C18H17FN6O.C17H26N2O.C2H4O/c1-11-16(17(20)23-10-22-11)25(2)14-6-3-12(4-7-14)18(26)24-15-8-5-13(19)9-21-15;1-6-14(2)15-9-7-10-16(13-15)19(5)17(20)11-8-12-18(3)4;1-2-3/h3-10H,1-2H3,(H2,20,22,23)(H,21,24,26);7-11,13-14H,6,12H2,1-5H3;2H,1H3/b;11-8+;
InChIKeyNONOPJXPJAIJPV-GRQPBFIBSA-N
XLogP6.41
TPSA137.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71256043
N-(5-chloro-2-pyridinyl)-4-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-5-(N'-methylcarbamimidoyl)-4-(methylideneamino)-2-oxoimidazol-1-yl]benzamide
CID 129083069
3-bromo-N-(5-fluoro-2-pyridinyl)benzamide
CID 52886230
3-fluoro-N-[5-(2-methylpropylamino)-2-pyridinyl]benzamide
CID 113024101
3,5-diamino-N-(5-fluoro-2-pyridinyl)benzamide
CID 65482634
4-amino-3-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
CID 65481834
N-[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]benzamide
CID 175915827
4-fluoro-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031425
N-(5-fluoro-2-pyridinyl)-3-hydroxy-4-methylbenzamide
CID 65479688
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 53269170
4-fluoro-N-[5-(propan-2-ylamino)-2-pyridinyl]benzamide
CID 113023565
2-amino-N-[5-(N-ethyl-3-methylanilino)-2-pyridinyl]propanamide
CID 82034854

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide (CID 144769580) is acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide is CC=O.CCC(C)c1cccc(N(C)C(=O)/C=C/CN(C)C)c1.Cc1ncnc(N)c1N(C)c1ccc(C(=O)Nc2ccc(F)cn2)cc1.
What is the InChIKey of acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is NONOPJXPJAIJPV-GRQPBFIBSA-N. The full InChI is InChI=1S/C18H17FN6O.C17H26N2O.C2H4O/c1-11-16(17(20)23-10-22-11)25(2)14-6-3-12(4-7-14)18(26)24-15-8-5-13(19)9-21-15;1-6-14(2)15-9-7-10-16(13-15)19(5)17(20)11-8-12-18(3)4;1-2-3/h3-10H,1-2H3,(H2,20,22,23)(H,21,24,26);7-11,13-14H,6,12H2,1-5H3;2H,1H3/b;11-8+;.
What are the key properties of acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide?
acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 670.83 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;4-[(4-amino-6-methylpyrimidin-5-yl)-methylamino]-N-(5-fluoro-2-pyridinyl)benzamide;(E)-N-(3-butan-2-ylphenyl)-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 144769580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).