(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide

C26H30F2N6O2 — CID 18176190

IUPAC(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide
SMILESCC(Nc1ncnc2cnc(NC(=O)/C=C/C(F)(F)CCCN3CCOCC3)cc12)c1ccccc1
InChIInChI=1S/C26H30F2N6O2/c1-19(20-6-3-2-4-7-20)32-25-21-16-23(29-17-22(21)30-18-31-25)33-24(35)8-10-26(27,28)9-5-11-34-12-14-36-15-13-34/h2-4,6-8,10,16-19H,5,9,11-15H2,1H3,(H,29,33,35)(H,30,31,32)/b10-8+
InChIKeySPRONQIWRFGJIR-CSKARUKUSA-N
MW496.56 g/mol
LogP4.44
Rot. Bonds10

About (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide

(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide (PubChem CID 18176190) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide.

Molecular Properties

Compound Name(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide
PubChem CID18176190
Molecular FormulaC26H30F2N6O2
Molecular Weight496.56 g/mol
Exact Mass496.24
IUPAC Name(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide
SMILESCC(Nc1ncnc2cnc(NC(=O)/C=C/C(F)(F)CCCN3CCOCC3)cc12)c1ccccc1
InChIInChI=1S/C26H30F2N6O2/c1-19(20-6-3-2-4-7-20)32-25-21-16-23(29-17-22(21)30-18-31-25)33-24(35)8-10-26(27,28)9-5-11-34-12-14-36-15-13-34/h2-4,6-8,10,16-19H,5,9,11-15H2,1H3,(H,29,33,35)(H,30,31,32)/b10-8+
InChIKeySPRONQIWRFGJIR-CSKARUKUSA-N
XLogP4.44
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-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

Related Compounds

N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 57118656
(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-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327
1-(3-morpholin-4-ylpropyl)-8-[[(1R)-1-phenylethyl]amino]-[1,3]oxazolo[4,5-g]quinazolin-2-one
CID 70682363
1-(3-morpholin-4-ylpropyl)-8-[[(1S)-1-phenylethyl]amino]-[1,3]oxazolo[4,5-g]quinazolin-2-one
CID 70694948
N-[4-[3-chloro-4-(furan-2-ylmethoxy)anilino]quinazolin-6-yl]-4,4-difluoro-8-morpholin-4-yloct-2-enamide
CID 54008878
4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide
CID 25176772
7-imidazol-1-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18176192
7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18535806
(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide
CID 70040116
[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]-(oxan-4-yl)methanone
CID 59837956
N-[4-(3-chloro-4-pyridin-2-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-7-morpholin-4-ylhept-2-ynamide
CID 18535775

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide?
The IUPAC name of (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide (CID 18176190) is (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide.
What is the SMILES notation for (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide?
The canonical SMILES for (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide is CC(Nc1ncnc2cnc(NC(=O)/C=C/C(F)(F)CCCN3CCOCC3)cc12)c1ccccc1.
What is the InChIKey of (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide?
The InChIKey is SPRONQIWRFGJIR-CSKARUKUSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-19(20-6-3-2-4-7-20)32-25-21-16-23(29-17-22(21)30-18-31-25)33-24(35)8-10-26(27,28)9-5-11-34-12-14-36-15-13-34/h2-4,6-8,10,16-19H,5,9,11-15H2,1H3,(H,29,33,35)(H,30,31,32)/b10-8+.
What are the key properties of (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide?
(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide has a molecular weight of 496.56 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide is sourced from PubChem (CID 18176190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).