(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide

C22H16BrN5O — CID 5329077

IUPAC(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C22H16BrN5O/c23-16-7-4-8-17(11-16)27-22-18-12-20(24-13-19(18)25-14-26-22)28-21(29)10-9-15-5-2-1-3-6-15/h1-14H,(H,24,28,29)(H,25,26,27)/b10-9+
InChIKeyLECUYHDYEGPFIS-MDZDMXLPSA-N
MW446.31 g/mol
LogP5.18
Rot. Bonds5

About (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide

(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (PubChem CID 5329077) has the molecular formula C22H16BrN5O and a molecular weight of 446.31 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
PubChem CID5329077
Molecular FormulaC22H16BrN5O
Molecular Weight446.31 g/mol
Exact Mass445.05
IUPAC Name(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C22H16BrN5O/c23-16-7-4-8-17(11-16)27-22-18-12-20(24-13-19(18)25-14-26-22)28-21(29)10-9-15-5-2-1-3-6-15/h1-14H,(H,24,28,29)(H,25,26,27)/b10-9+
InChIKeyLECUYHDYEGPFIS-MDZDMXLPSA-N
XLogP5.18
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (CID 5329077) is (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The InChIKey is LECUYHDYEGPFIS-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H16BrN5O/c23-16-7-4-8-17(11-16)27-22-18-12-20(24-13-19(18)25-14-26-22)28-21(29)10-9-15-5-2-1-3-6-15/h1-14H,(H,24,28,29)(H,25,26,27)/b10-9+.
What are the key properties of (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
(E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide has a molecular weight of 446.31 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 5329077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).