2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide

C24H33F4N7O2 — CID 156511940

About 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide

2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide (PubChem CID 156511940) has the molecular formula C24H33F4N7O2 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide
• PubChem CID: 156511940
• Molecular Formula: C24H33F4N7O2
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.26
• IUPAC Name: 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide
• SMILES: C=C(/N=C/C(=C\C)C(F)(F)F)[C@H]1COCCN1c1ncnc(NCC2CCN(C(C)C(N)=O)CC2)c1F
• InChI: InChI=1S/C24H33F4N7O2/c1-4-18(24(26,27)28)12-30-15(2)19-13-37-10-9-35(19)23-20(25)22(32-14-33-23)31-11-17-5-7-34(8-6-17)16(3)21(29)36/h4,12,14,16-17,19H,2,5-11,13H2,1,3H3,(H2,29,36)(H,31,32,33)/b18-4+,30-12+/t16?,19-/m1/s1
• InChIKey: CFMSLLFVSGFWDW-XCZYHZNDSA-N
• XLogP: 2.91
• TPSA: 108.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide?

The IUPAC name of 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide (CID 156511940) is 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide.

What is the SMILES notation for 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide?

The canonical SMILES for 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide is C=C(/N=C/C(=C\C)C(F)(F)F)[C@H]1COCCN1c1ncnc(NCC2CCN(C(C)C(N)=O)CC2)c1F.

What is the InChIKey of 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide?

The InChIKey is CFMSLLFVSGFWDW-XCZYHZNDSA-N. The full InChI is InChI=1S/C24H33F4N7O2/c1-4-18(24(26,27)28)12-30-15(2)19-13-37-10-9-35(19)23-20(25)22(32-14-33-23)31-11-17-5-7-34(8-6-17)16(3)21(29)36/h4,12,14,16-17,19H,2,5-11,13H2,1,3H3,(H2,29,36)(H,31,32,33)/b18-4+,30-12+/t16?,19-/m1/s1.

What are the key properties of 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide?

2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide has a molecular weight of 527.57 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 156511940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).