N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H33F3N8O3 — CID 135267923

About N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 135267923) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 135267923
• Molecular Formula: C29H33F3N8O3
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.26
• IUPAC Name: N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C29H33F3N8O3/c1-6-23(41)34-18-8-7-9-19(16-18)35-24-20(29(30,31)32)17-33-27(38-24)36-21-10-11-22(37-25(21)43-5)39-12-14-40(15-13-39)26(42)28(2,3)4/h6-11,16-17H,1,12-15H2,2-5H3,(H,34,41)(H2,33,35,36,38)
• InChIKey: RGUZLVTUJYYYJC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 135267923) is N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is RGUZLVTUJYYYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O3/c1-6-23(41)34-18-8-7-9-19(16-18)35-24-20(29(30,31)32)17-33-27(38-24)36-21-10-11-22(37-25(21)43-5)39-12-14-40(15-13-39)26(42)28(2,3)4/h6-11,16-17H,1,12-15H2,2-5H3,(H,34,41)(H2,33,35,36,38).

What are the key properties of N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 598.63 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 135267923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).