(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

C22H24BrN7O2 — CID 5329087

IUPAC(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C22H24BrN7O2/c1-30(2)10-4-9-24-20(31)7-8-21(32)29-19-12-17-18(13-25-19)26-14-27-22(17)28-16-6-3-5-15(23)11-16/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,24,31)(H,25,29,32)(H,26,27,28)/b8-7+
InChIKeyIDQAZRHOHYFAOQ-BQYQJAHWSA-N
MW498.39 g/mol
LogP3.09
Rot. Bonds9

About (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (PubChem CID 5329087) has the molecular formula C22H24BrN7O2 and a molecular weight of 498.39 g/mol. Its IUPAC name is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
PubChem CID5329087
Molecular FormulaC22H24BrN7O2
Molecular Weight498.39 g/mol
Exact Mass497.12
IUPAC Name(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C22H24BrN7O2/c1-30(2)10-4-9-24-20(31)7-8-21(32)29-19-12-17-18(13-25-19)26-14-27-22(17)28-16-6-3-5-15(23)11-16/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,24,31)(H,25,29,32)(H,26,27,28)/b8-7+
InChIKeyIDQAZRHOHYFAOQ-BQYQJAHWSA-N
XLogP3.09
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 53.09
H-Bond Donors ≤ 53
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)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The IUPAC name of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (CID 5329087) is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.
What is the SMILES notation for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The canonical SMILES for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is CN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The InChIKey is IDQAZRHOHYFAOQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H24BrN7O2/c1-30(2)10-4-9-24-20(31)7-8-21(32)29-19-12-17-18(13-25-19)26-14-27-22(17)28-16-6-3-5-15(23)11-16/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,24,31)(H,25,29,32)(H,26,27,28)/b8-7+.
What are the key properties of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide has a molecular weight of 498.39 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is sourced from PubChem (CID 5329087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).