N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide

C20H21BrN6O — CID 5329082

IUPACN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C20H21BrN6O/c1-4-19(28)27(9-8-26(2)3)18-11-16-17(12-22-18)23-13-24-20(16)25-15-7-5-6-14(21)10-15/h4-7,10-13H,1,8-9H2,2-3H3,(H,23,24,25)
InChIKeyJXKNVASLVHCEQV-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.61
Rot. Bonds7

About N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide

N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide (PubChem CID 5329082) has the molecular formula C20H21BrN6O and a molecular weight of 441.33 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
PubChem CID5329082
Molecular FormulaC20H21BrN6O
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C20H21BrN6O/c1-4-19(28)27(9-8-26(2)3)18-11-16-17(12-22-18)23-13-24-20(16)25-15-7-5-6-14(21)10-15/h4-7,10-13H,1,8-9H2,2-3H3,(H,23,24,25)
InChIKeyJXKNVASLVHCEQV-UHFFFAOYSA-N
XLogP3.61
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
N-(3-bromophenyl)-7-[4-(dimethylamino)butoxy]quinazolin-4-amine
CID 140994402
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-[4-(3-bromoanilino)-7-methylquinazolin-6-yl]acetamide
CID 143862897
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
(2R,3R,4R,5S)-6-[[4-(3-bromoanilino)pyrido[4,3-d]pyrimidin-7-yl]-methylamino]hexane-1,2,3,4,5-pentol
CID 10648874
N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69314895
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
methyl 2-[[4-(3-bromoanilino)-8H-pyrrolo[3,2-g]quinazolin-6-yl]methyl-methylamino]acetate
CID 5328296
N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide
CID 18176145

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide (CID 5329082) is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide is C=CC(=O)N(CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The InChIKey is JXKNVASLVHCEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O/c1-4-19(28)27(9-8-26(2)3)18-11-16-17(12-22-18)23-13-24-20(16)25-15-7-5-6-14(21)10-15/h4-7,10-13H,1,8-9H2,2-3H3,(H,23,24,25).
What are the key properties of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide has a molecular weight of 441.33 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 5329082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).