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

C24H24ClF3N6O2 — CID 57118656

IUPACN-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
SMILESO=C(C=CC(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)
InChIKeyHPHJQTSNDWHUDU-UHFFFAOYSA-N
MW520.94 g/mol
LogP4.80
Rot. Bonds9

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

N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide (PubChem CID 57118656) has the molecular formula C24H24ClF3N6O2 and a molecular weight of 520.94 g/mol. Its IUPAC name is 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 NameN-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
PubChem CID57118656
Molecular FormulaC24H24ClF3N6O2
Molecular Weight520.94 g/mol
Exact Mass520.16
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
SMILESO=C(C=CC(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)
InChIKeyHPHJQTSNDWHUDU-UHFFFAOYSA-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'}

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327
(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide
CID 18176190
(E)-4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-3H-benzimidazol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
CID 130391215
N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
CID 54008878
2-(4-methylpiperazin-1-yl)ethyl (E)-5-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-5-oxopent-3-enoate
CID 57478968
N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
CID 18176148
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 11518389
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162

Frequently Asked Questions

What is the IUPAC name of 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 N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide (CID 57118656) is 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 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 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=CC(F)(F)CCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide?
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 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 57118656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).