(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide

C24H22BrN7O2 — CID 44564235

IUPAC(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide
SMILESO=C(/C=C/C(=O)NCCCn1ccnc1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C24H22BrN7O2/c25-17-3-1-4-18(11-17)31-24-21-13-19(28-14-22(21)29-15-30-24)12-20(33)5-6-23(34)27-7-2-9-32-10-8-26-16-32/h1,3-6,8,10-11,13-16H,2,7,9,12H2,(H,27,34)(H,29,30,31)/b6-5+
InChIKeyYEJVYZPFKBPIKG-AATRIKPKSA-N
MW520.39 g/mol
LogP3.60
Rot. Bonds10

About (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide

(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide (PubChem CID 44564235) has the molecular formula C24H22BrN7O2 and a molecular weight of 520.39 g/mol. Its IUPAC name is (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide.

Molecular Properties

Compound Name(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide
PubChem CID44564235
Molecular FormulaC24H22BrN7O2
Molecular Weight520.39 g/mol
Exact Mass519.10
IUPAC Name(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide
SMILESO=C(/C=C/C(=O)NCCCn1ccnc1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C24H22BrN7O2/c25-17-3-1-4-18(11-17)31-24-21-13-19(28-14-22(21)29-15-30-24)12-20(33)5-6-23(34)27-7-2-9-32-10-8-26-16-32/h1,3-6,8,10-11,13-16H,2,7,9,12H2,(H,27,34)(H,29,30,31)/b6-5+
InChIKeyYEJVYZPFKBPIKG-AATRIKPKSA-N
XLogP3.60
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-bromophenyl)-6-N-(3-imidazol-1-ylpropyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328368
2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate
CID 57478985
ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate
CID 22270030
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970837
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 5329082
ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate
CID 22270142
(E)-N-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 27397163
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate
CID 44564192
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
5-bromo-N-(3-imidazol-1-ylpropyl)-1H-indazole-3-carboxamide
CID 167904914
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide?
The IUPAC name of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide (CID 44564235) is (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide.
What is the SMILES notation for (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide?
The canonical SMILES for (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide is O=C(/C=C/C(=O)NCCCn1ccnc1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide?
The InChIKey is YEJVYZPFKBPIKG-AATRIKPKSA-N. The full InChI is InChI=1S/C24H22BrN7O2/c25-17-3-1-4-18(11-17)31-24-21-13-19(28-14-22(21)29-15-30-24)12-20(33)5-6-23(34)27-7-2-9-32-10-8-26-16-32/h1,3-6,8,10-11,13-16H,2,7,9,12H2,(H,27,34)(H,29,30,31)/b6-5+.
What are the key properties of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide?
(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide has a molecular weight of 520.39 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)-4-oxopent-2-enamide is sourced from PubChem (CID 44564235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).