(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide

C23H21BrN8O2 — CID 5329090

IUPAC(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCn1ccnc1
InChIInChI=1S/C23H21BrN8O2/c24-16-3-1-4-17(11-16)30-23-18-12-20(27-13-19(18)28-14-29-23)31-22(34)6-5-21(33)26-7-2-9-32-10-8-25-15-32/h1,3-6,8,10-15H,2,7,9H2,(H,26,33)(H,27,31,34)(H,28,29,30)/b6-5+
InChIKeyRCQQOUGGIYVAKT-AATRIKPKSA-N
MW521.38 g/mol
LogP3.43
Rot. Bonds9

About (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide

(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide (PubChem CID 5329090) has the molecular formula C23H21BrN8O2 and a molecular weight of 521.38 g/mol. Its IUPAC name is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide
PubChem CID5329090
Molecular FormulaC23H21BrN8O2
Molecular Weight521.38 g/mol
Exact Mass520.10
IUPAC Name(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCn1ccnc1
InChIInChI=1S/C23H21BrN8O2/c24-16-3-1-4-17(11-16)30-23-18-12-20(27-13-19(18)28-14-29-23)31-22(34)6-5-21(33)26-7-2-9-32-10-8-25-15-32/h1,3-6,8,10-15H,2,7,9H2,(H,26,33)(H,27,31,34)(H,28,29,30)/b6-5+
InChIKeyRCQQOUGGIYVAKT-AATRIKPKSA-N
XLogP3.43
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.38
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-imidazol-1-ylpropyl)but-2-enediamide?
The IUPAC name of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide (CID 5329090) is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide.
What is the SMILES notation for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide?
The canonical SMILES for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide is O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCn1ccnc1.
What is the InChIKey of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide?
The InChIKey is RCQQOUGGIYVAKT-AATRIKPKSA-N. The full InChI is InChI=1S/C23H21BrN8O2/c24-16-3-1-4-17(11-16)30-23-18-12-20(27-13-19(18)28-14-29-23)31-22(34)6-5-21(33)26-7-2-9-32-10-8-25-15-32/h1,3-6,8,10-15H,2,7,9H2,(H,26,33)(H,27,31,34)(H,28,29,30)/b6-5+.
What are the key properties of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide?
(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-imidazol-1-ylpropyl)but-2-enediamide has a molecular weight of 521.38 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-imidazol-1-ylpropyl)but-2-enediamide is sourced from PubChem (CID 5329090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).