(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide

C32H35F3N8O3 — CID 66547892

IUPAC(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide
SMILESNc1ncc(-c2cc(N3CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C5CC5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C32H35F3N8O3/c33-32(34,35)26(22-3-4-22)18-29(44)39-24-5-1-21(2-6-24)15-30(45)43-9-7-41(8-10-43)25-16-27(23-19-37-31(36)38-20-23)40-28(17-25)42-11-13-46-14-12-42/h1-2,5-6,16-20,22H,3-4,7-15H2,(H,39,44)(H2,36,37,38)/b26-18+
InChIKeyLKDRWZYBMBDATE-NLRVBDNBSA-N
MW636.68 g/mol
LogP3.69
Rot. Bonds8

About (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-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]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide (PubChem CID 66547892) has the molecular formula C32H35F3N8O3 and a molecular weight of 636.68 g/mol. Its IUPAC name is (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-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]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide
PubChem CID66547892
Molecular FormulaC32H35F3N8O3
Molecular Weight636.68 g/mol
Exact Mass636.28
IUPAC Name(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide
SMILESNc1ncc(-c2cc(N3CCN(C(=O)Cc4ccc(NC(=O)/C=C(\C5CC5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C32H35F3N8O3/c33-32(34,35)26(22-3-4-22)18-29(44)39-24-5-1-21(2-6-24)15-30(45)43-9-7-41(8-10-43)25-16-27(23-19-37-31(36)38-20-23)40-28(17-25)42-11-13-46-14-12-42/h1-2,5-6,16-20,22H,3-4,7-15H2,(H,39,44)(H2,36,37,38)/b26-18+
InChIKeyLKDRWZYBMBDATE-NLRVBDNBSA-N
XLogP3.69
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]piperazin-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]piperazin-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]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide (CID 66547892) is (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-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]piperazin-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]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide is Nc1ncc(-c2cc(N3CCN(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]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide?
The InChIKey is LKDRWZYBMBDATE-NLRVBDNBSA-N. The full InChI is InChI=1S/C32H35F3N8O3/c33-32(34,35)26(22-3-4-22)18-29(44)39-24-5-1-21(2-6-24)15-30(45)43-9-7-41(8-10-43)25-16-27(23-19-37-31(36)38-20-23)40-28(17-25)42-11-13-46-14-12-42/h1-2,5-6,16-20,22H,3-4,7-15H2,(H,39,44)(H2,36,37,38)/b26-18+.
What are the key properties of (E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-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]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide has a molecular weight of 636.68 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]piperazin-1-yl]-2-oxoethyl]phenyl]-3-cyclopropyl-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 66547892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).