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 77137157

About 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

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 77137157) has the molecular formula C36H34F3N7O3 and a molecular weight of 669.71 g/mol. Its IUPAC name is 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: 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: 77137157
• Molecular Formula: C36H34F3N7O3
• Molecular Weight: 669.71 g/mol
• Exact Mass: 669.27
• IUPAC Name: 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
• SMILES: Nc1ncc(-c2cc(C3=CCN(C(=O)Cc4ccc(NC(=O)C=C(c5ccccc5)C(F)(F)F)cc4)CC3)cc(N3CCOCC3)n2)cn1
• InChI: 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)
• InChIKey: UDCCUVAYPQRTHR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 126.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 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 77137157) is 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 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 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 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-UHFFFAOYSA-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).

What are the key properties of 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?

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 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 77137157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).