(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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide

C33H34F3N7O3 — CID 66547717

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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide
SMILESNc1ncc(-c2cc(C3=CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C5CC5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C33H34F3N7O3/c34-33(35,36)27(23-3-4-23)18-30(44)40-26-5-1-21(2-6-26)15-31(45)43-9-7-22(8-10-43)24-16-28(25-19-38-32(37)39-20-25)41-29(17-24)42-11-13-46-14-12-42/h1-2,5-7,16-20,23H,3-4,8-15H2,(H,40,44)(H2,37,38,39)/b27-18+
InChIKeyVZBHPTZOYYAPTN-OVVQPSECSA-N
MW633.68 g/mol
LogP4.65
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]-3-cyclopropyl-4,4,4-trifluorobut-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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide (PubChem CID 66547717) has the molecular formula C33H34F3N7O3 and a molecular weight of 633.68 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]-3-cyclopropyl-4,4,4-trifluorobut-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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide
PubChem CID66547717
Molecular FormulaC33H34F3N7O3
Molecular Weight633.68 g/mol
Exact Mass633.27
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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide
SMILESNc1ncc(-c2cc(C3=CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C5CC5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C33H34F3N7O3/c34-33(35,36)27(23-3-4-23)18-30(44)40-26-5-1-21(2-6-26)15-31(45)43-9-7-22(8-10-43)24-16-28(25-19-38-32(37)39-20-25)41-29(17-24)42-11-13-46-14-12-42/h1-2,5-7,16-20,23H,3-4,8-15H2,(H,40,44)(H2,37,38,39)/b27-18+
InChIKeyVZBHPTZOYYAPTN-OVVQPSECSA-N
XLogP4.65
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.68
LogP ≤ 54.65
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]-3-cyclopropyl-4,4,4-trifluorobut-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]-3-cyclopropyl-4,4,4-trifluorobut-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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide (CID 66547717) 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]-3-cyclopropyl-4,4,4-trifluorobut-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]-3-cyclopropyl-4,4,4-trifluorobut-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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide is Nc1ncc(-c2cc(C3=CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C5CC5)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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide?
The InChIKey is VZBHPTZOYYAPTN-OVVQPSECSA-N. The full InChI is InChI=1S/C33H34F3N7O3/c34-33(35,36)27(23-3-4-23)18-30(44)40-26-5-1-21(2-6-26)15-31(45)43-9-7-22(8-10-43)24-16-28(25-19-38-32(37)39-20-25)41-29(17-24)42-11-13-46-14-12-42/h1-2,5-7,16-20,23H,3-4,8-15H2,(H,40,44)(H2,37,38,39)/b27-18+.
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]-3-cyclopropyl-4,4,4-trifluorobut-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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide has a molecular weight of 633.68 g/mol, XLogP of 4.65, 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]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 66547717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).