(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C29H35ClF3N7O — CID 135255451

About (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 135255451) has the molecular formula C29H35ClF3N7O and a molecular weight of 590.09 g/mol. Its IUPAC name is (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 135255451
• Molecular Formula: C29H35ClF3N7O
• Molecular Weight: 590.09 g/mol
• Exact Mass: 589.25
• IUPAC Name: (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1C(F)(F)F
• InChI: InChI=1S/C29H35ClF3N7O/c1-38(2)12-6-11-26(41)40-14-13-39(18-25(40)29(31,32)33)20-8-5-7-19(15-20)36-28-35-17-23(30)27(37-28)22-16-34-24-10-4-3-9-21(22)24/h3-4,6,9-11,16-17,19-20,25,34H,5,7-8,12-15,18H2,1-2H3,(H,35,36,37)/b11-6+/t19-,20+,25?/m1/s1
• InChIKey: RPVFGSYJZUKJSH-VAIOGHDKSA-N
• XLogP: 5.19
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.09
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 135255451) is (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1C(F)(F)F.

What is the InChIKey of (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is RPVFGSYJZUKJSH-VAIOGHDKSA-N. The full InChI is InChI=1S/C29H35ClF3N7O/c1-38(2)12-6-11-26(41)40-14-13-39(18-25(40)29(31,32)33)20-8-5-7-19(15-20)36-28-35-17-23(30)27(37-28)22-16-34-24-10-4-3-9-21(22)24/h3-4,6,9-11,16-17,19-20,25,34H,5,7-8,12-15,18H2,1-2H3,(H,35,36,37)/b11-6+/t19-,20+,25?/m1/s1.

What are the key properties of (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 590.09 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 135255451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).