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

C23H26BrN7O2 — CID 5329091

IUPAC(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C23H26BrN7O2/c1-30(2)11-5-10-25-21(32)8-9-22(33)31(3)20-13-18-19(14-26-20)27-15-28-23(18)29-17-7-4-6-16(24)12-17/h4,6-9,12-15H,5,10-11H2,1-3H3,(H,25,32)(H,27,28,29)/b9-8+
InChIKeyNXHJGHKRQJSQMH-CMDGGOBGSA-N
MW512.41 g/mol
LogP3.12
Rot. Bonds9

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

(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide (PubChem CID 5329091) has the molecular formula C23H26BrN7O2 and a molecular weight of 512.41 g/mol. Its IUPAC name is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide
PubChem CID5329091
Molecular FormulaC23H26BrN7O2
Molecular Weight512.41 g/mol
Exact Mass511.13
IUPAC Name(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C23H26BrN7O2/c1-30(2)11-5-10-25-21(32)8-9-22(33)31(3)20-13-18-19(14-26-20)27-15-28-23(18)29-17-7-4-6-16(24)12-17/h4,6-9,12-15H,5,10-11H2,1-3H3,(H,25,32)(H,27,28,29)/b9-8+
InChIKeyNXHJGHKRQJSQMH-CMDGGOBGSA-N
XLogP3.12
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 53.12
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)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide?
The IUPAC name of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide (CID 5329091) is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide.
What is the SMILES notation for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide?
The canonical SMILES for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide is CN(C)CCCNC(=O)/C=C/C(=O)N(C)c1cc2c(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]-N'-methylbut-2-enediamide?
The InChIKey is NXHJGHKRQJSQMH-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H26BrN7O2/c1-30(2)11-5-10-25-21(32)8-9-22(33)31(3)20-13-18-19(14-26-20)27-15-28-23(18)29-17-7-4-6-16(24)12-17/h4,6-9,12-15H,5,10-11H2,1-3H3,(H,25,32)(H,27,28,29)/b9-8+.
What are the key properties of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide?
(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[3-(dimethylamino)propyl]-N'-methylbut-2-enediamide has a molecular weight of 512.41 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 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]-N'-methylbut-2-enediamide is sourced from PubChem (CID 5329091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).