(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide

C24H24ClF3N6O2 — CID 18176184

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
SMILESO=C(/C=C/C(F)(F)CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C24H24ClF3N6O2/c25-18-12-16(2-3-19(18)26)32-23-17-13-21(29-14-20(17)30-15-31-23)33-22(35)4-6-24(27,28)5-1-7-34-8-10-36-11-9-34/h2-4,6,12-15H,1,5,7-11H2,(H,29,33,35)(H,30,31,32)/b6-4+
InChIKeyHPHJQTSNDWHUDU-GQCTYLIASA-N
MW520.94 g/mol
LogP4.80
Rot. Bonds9

About (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide (PubChem CID 18176184) has the molecular formula C24H24ClF3N6O2 and a molecular weight of 520.94 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
PubChem CID18176184
Molecular FormulaC24H24ClF3N6O2
Molecular Weight520.94 g/mol
Exact Mass520.16
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
SMILESO=C(/C=C/C(F)(F)CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C24H24ClF3N6O2/c25-18-12-16(2-3-19(18)26)32-23-17-13-21(29-14-20(17)30-15-31-23)33-22(35)4-6-24(27,28)5-1-7-34-8-10-36-11-9-34/h2-4,6,12-15H,1,5,7-11H2,(H,29,33,35)(H,30,31,32)/b6-4+
InChIKeyHPHJQTSNDWHUDU-GQCTYLIASA-N
XLogP4.80
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.94
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide (CID 18176184) is (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide is O=C(/C=C/C(F)(F)CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide?
The InChIKey is HPHJQTSNDWHUDU-GQCTYLIASA-N. The full InChI is InChI=1S/C24H24ClF3N6O2/c25-18-12-16(2-3-19(18)26)32-23-17-13-21(29-14-20(17)30-15-31-23)33-22(35)4-6-24(27,28)5-1-7-34-8-10-36-11-9-34/h2-4,6,12-15H,1,5,7-11H2,(H,29,33,35)(H,30,31,32)/b6-4+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide has a molecular weight of 520.94 g/mol, XLogP of 4.80, 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-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide is sourced from PubChem (CID 18176184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).