(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide

C30H33F3N8O3 — CID 66548059

IUPAC(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
SMILESC/C(=C/C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C30H33F3N8O3/c1-20(30(31,32)33)14-27(42)37-23-4-2-21(3-5-23)15-28(43)41-8-6-39(7-9-41)24-16-25(22-18-35-29(34)36-19-22)38-26(17-24)40-10-12-44-13-11-40/h2-5,14,16-19H,6-13,15H2,1H3,(H,37,42)(H2,34,35,36)/b20-14-
InChIKeyZQVNSIMGJSBMEU-ZHZULCJRSA-N
MW610.64 g/mol
LogP3.30
Rot. Bonds7

About (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide

(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide (PubChem CID 66548059) has the molecular formula C30H33F3N8O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
PubChem CID66548059
Molecular FormulaC30H33F3N8O3
Molecular Weight610.64 g/mol
Exact Mass610.26
IUPAC Name(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
SMILESC/C(=C/C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C30H33F3N8O3/c1-20(30(31,32)33)14-27(42)37-23-4-2-21(3-5-23)15-28(43)41-8-6-39(7-9-41)24-16-25(22-18-35-29(34)36-19-22)38-26(17-24)40-10-12-44-13-11-40/h2-5,14,16-19H,6-13,15H2,1H3,(H,37,42)(H2,34,35,36)/b20-14-
InChIKeyZQVNSIMGJSBMEU-ZHZULCJRSA-N
XLogP3.30
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
The IUPAC name of (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide (CID 66548059) is (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide.
What is the SMILES notation for (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
The canonical SMILES for (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide is C/C(=C/C(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F.
What is the InChIKey of (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
The InChIKey is ZQVNSIMGJSBMEU-ZHZULCJRSA-N. The full InChI is InChI=1S/C30H33F3N8O3/c1-20(30(31,32)33)14-27(42)37-23-4-2-21(3-5-23)15-28(43)41-8-6-39(7-9-41)24-16-25(22-18-35-29(34)36-19-22)38-26(17-24)40-10-12-44-13-11-40/h2-5,14,16-19H,6-13,15H2,1H3,(H,37,42)(H2,34,35,36)/b20-14-.
What are the key properties of (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide?
(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide has a molecular weight of 610.64 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide is sourced from PubChem (CID 66548059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).