(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

C36H34F3N7O3 — CID 66547718

IUPAC(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESNc1ncc(-c2cc(C3=CCN(C(=O)Cc4ccc(NC(=O)/C=C(\c5ccccc5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C36H34F3N7O3/c37-36(38,39)30(26-4-2-1-3-5-26)21-33(47)43-29-8-6-24(7-9-29)18-34(48)46-12-10-25(11-13-46)27-19-31(28-22-41-35(40)42-23-28)44-32(20-27)45-14-16-49-17-15-45/h1-10,19-23H,11-18H2,(H,43,47)(H2,40,41,42)/b30-21+
InChIKeyUDCCUVAYPQRTHR-MWAVMZGNSA-N
MW669.71 g/mol
LogP5.40
Rot. Bonds8

About (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (PubChem CID 66547718) has the molecular formula C36H34F3N7O3 and a molecular weight of 669.71 g/mol. Its IUPAC name is (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
PubChem CID66547718
Molecular FormulaC36H34F3N7O3
Molecular Weight669.71 g/mol
Exact Mass669.27
IUPAC Name(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESNc1ncc(-c2cc(C3=CCN(C(=O)Cc4ccc(NC(=O)/C=C(\c5ccccc5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C36H34F3N7O3/c37-36(38,39)30(26-4-2-1-3-5-26)21-33(47)43-29-8-6-24(7-9-29)18-34(48)46-12-10-25(11-13-46)27-19-31(28-22-41-35(40)42-23-28)44-32(20-27)45-14-16-49-17-15-45/h1-10,19-23H,11-18H2,(H,43,47)(H2,40,41,42)/b30-21+
InChIKeyUDCCUVAYPQRTHR-MWAVMZGNSA-N
XLogP5.40
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (CID 66547718) is (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is Nc1ncc(-c2cc(C3=CCN(C(=O)Cc4ccc(NC(=O)/C=C(\c5ccccc5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1.
What is the InChIKey of (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The InChIKey is UDCCUVAYPQRTHR-MWAVMZGNSA-N. The full InChI is InChI=1S/C36H34F3N7O3/c37-36(38,39)30(26-4-2-1-3-5-26)21-33(47)43-29-8-6-24(7-9-29)18-34(48)46-12-10-25(11-13-46)27-19-31(28-22-41-35(40)42-23-28)44-32(20-27)45-14-16-49-17-15-45/h1-10,19-23H,11-18H2,(H,43,47)(H2,40,41,42)/b30-21+.
What are the key properties of (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide has a molecular weight of 669.71 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is sourced from PubChem (CID 66547718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).