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

C25H29BrN6O2 — CID 44564233

IUPAC(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide
SMILESCCN(CC)CCCNC(=O)/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C25H29BrN6O2/c1-3-32(4-2)12-6-11-27-24(34)10-9-21(33)14-20-15-22-23(16-28-20)29-17-30-25(22)31-19-8-5-7-18(26)13-19/h5,7-10,13,15-17H,3-4,6,11-12,14H2,1-2H3,(H,27,34)(H,29,30,31)/b10-9+
InChIKeyXBUGBTZCVMDYNI-MDZDMXLPSA-N
MW525.45 g/mol
LogP4.05
Rot. Bonds12

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

(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide (PubChem CID 44564233) has the molecular formula C25H29BrN6O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide.

Molecular Properties

Compound Name(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide
PubChem CID44564233
Molecular FormulaC25H29BrN6O2
Molecular Weight525.45 g/mol
Exact Mass524.15
IUPAC Name(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide
SMILESCCN(CC)CCCNC(=O)/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C25H29BrN6O2/c1-3-32(4-2)12-6-11-27-24(34)10-9-21(33)14-20-15-22-23(16-28-20)29-17-30-25(22)31-19-8-5-7-18(26)13-19/h5,7-10,13,15-17H,3-4,6,11-12,14H2,1-2H3,(H,27,34)(H,29,30,31)/b10-9+
InChIKeyXBUGBTZCVMDYNI-MDZDMXLPSA-N
XLogP4.05
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide?
The IUPAC name of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide (CID 44564233) is (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide.
What is the SMILES notation for (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide?
The canonical SMILES for (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide is CCN(CC)CCCNC(=O)/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide?
The InChIKey is XBUGBTZCVMDYNI-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H29BrN6O2/c1-3-32(4-2)12-6-11-27-24(34)10-9-21(33)14-20-15-22-23(16-28-20)29-17-30-25(22)31-19-8-5-7-18(26)13-19/h5,7-10,13,15-17H,3-4,6,11-12,14H2,1-2H3,(H,27,34)(H,29,30,31)/b10-9+.
What are the key properties of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide?
(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(diethylamino)propyl]-4-oxopent-2-enamide has a molecular weight of 525.45 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-(diethylamino)propyl]-4-oxopent-2-enamide is sourced from PubChem (CID 44564233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).