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

C24H25ClFN7O3 — CID 5329092

IUPAC(E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)NCCCN1CCOCC1
InChIInChI=1S/C24H25ClFN7O3/c25-18-12-16(2-3-19(18)26)31-24-17-13-21(28-14-20(17)29-15-30-24)32-23(35)5-4-22(34)27-6-1-7-33-8-10-36-11-9-33/h2-5,12-15H,1,6-11H2,(H,27,34)(H,28,32,35)(H,29,30,31)/b5-4+
InChIKeyKNXXEFGLJICDBL-SNAWJCMRSA-N
MW513.96 g/mol
LogP2.89
Rot. Bonds9

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

(E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide (PubChem CID 5329092) has the molecular formula C24H25ClFN7O3 and a molecular weight of 513.96 g/mol. Its IUPAC name is (E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide
PubChem CID5329092
Molecular FormulaC24H25ClFN7O3
Molecular Weight513.96 g/mol
Exact Mass513.17
IUPAC Name(E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide
SMILESO=C(/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)NCCCN1CCOCC1
InChIInChI=1S/C24H25ClFN7O3/c25-18-12-16(2-3-19(18)26)31-24-17-13-21(28-14-20(17)29-15-30-24)32-23(35)5-4-22(34)27-6-1-7-33-8-10-36-11-9-33/h2-5,12-15H,1,6-11H2,(H,27,34)(H,28,32,35)(H,29,30,31)/b5-4+
InChIKeyKNXXEFGLJICDBL-SNAWJCMRSA-N
XLogP2.89
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 52.89
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-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide?
The IUPAC name of (E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide (CID 5329092) is (E)-N'-[4-(3-chloro-4-fluoroanilino)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-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide?
The canonical SMILES for (E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide is O=C(/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)NCCCN1CCOCC1.
What is the InChIKey of (E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide?
The InChIKey is KNXXEFGLJICDBL-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H25ClFN7O3/c25-18-12-16(2-3-19(18)26)31-24-17-13-21(28-14-20(17)29-15-30-24)32-23(35)5-4-22(34)27-6-1-7-33-8-10-36-11-9-33/h2-5,12-15H,1,6-11H2,(H,27,34)(H,28,32,35)(H,29,30,31)/b5-4+.
What are the key properties of (E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide?
(E)-N'-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide has a molecular weight of 513.96 g/mol, XLogP of 2.89, 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-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)but-2-enediamide is sourced from PubChem (CID 5329092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).