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

C24H26BrN7O3 — CID 5329089

IUPAC(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCN1CCOCC1
InChIInChI=1S/C24H26BrN7O3/c25-17-3-1-4-18(13-17)30-24-19-14-21(27-15-20(19)28-16-29-24)31-23(34)6-5-22(33)26-7-2-8-32-9-11-35-12-10-32/h1,3-6,13-16H,2,7-12H2,(H,26,33)(H,27,31,34)(H,28,29,30)/b6-5+
InChIKeyJPHMUYSWHKPNKF-AATRIKPKSA-N
MW540.42 g/mol
LogP2.86
Rot. Bonds9

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

(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide (PubChem CID 5329089) has the molecular formula C24H26BrN7O3 and a molecular weight of 540.42 g/mol. Its IUPAC name is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide
PubChem CID5329089
Molecular FormulaC24H26BrN7O3
Molecular Weight540.42 g/mol
Exact Mass539.13
IUPAC Name(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCN1CCOCC1
InChIInChI=1S/C24H26BrN7O3/c25-17-3-1-4-18(13-17)30-24-19-14-21(27-15-20(19)28-16-29-24)31-23(34)6-5-22(33)26-7-2-8-32-9-11-35-12-10-32/h1,3-6,13-16H,2,7-12H2,(H,26,33)(H,27,31,34)(H,28,29,30)/b6-5+
InChIKeyJPHMUYSWHKPNKF-AATRIKPKSA-N
XLogP2.86
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 52.86
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-morpholin-4-ylpropyl)but-2-enediamide?
The IUPAC name of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide (CID 5329089) is (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide.
What is the SMILES notation for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide?
The canonical SMILES for (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide is O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCN1CCOCC1.
What is the InChIKey of (E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide?
The InChIKey is JPHMUYSWHKPNKF-AATRIKPKSA-N. The full InChI is InChI=1S/C24H26BrN7O3/c25-17-3-1-4-18(13-17)30-24-19-14-21(27-15-20(19)28-16-29-24)31-23(34)6-5-22(33)26-7-2-8-32-9-11-35-12-10-32/h1,3-6,13-16H,2,7-12H2,(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-morpholin-4-ylpropyl)but-2-enediamide?
(E)-N'-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide has a molecular weight of 540.42 g/mol, XLogP of 2.86, 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-morpholin-4-ylpropyl)but-2-enediamide is sourced from PubChem (CID 5329089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).