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

C26H24F6N8O3 — CID 135267909

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

N-[3-[[2-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 135267909) has the molecular formula C26H24F6N8O3 and a molecular weight of 610.52 g/mol. Its IUPAC name is N-[3-[[2-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 135267909
• Molecular Formula: C26H24F6N8O3
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.19
• IUPAC Name: N-[3-[[2-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C(F)(F)F)CC4)nc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C26H24F6N8O3/c1-3-20(41)34-15-5-4-6-16(13-15)35-21-17(25(27,28)29)14-33-24(38-21)36-18-7-8-19(37-22(18)43-2)39-9-11-40(12-10-39)23(42)26(30,31)32/h3-8,13-14H,1,9-12H2,2H3,(H,34,41)(H2,33,35,36,38)
• InChIKey: WAMZHRUYQOFEDB-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	4.72
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-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 135267909) is N-[3-[[2-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

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

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

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

The InChIKey is WAMZHRUYQOFEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N8O3/c1-3-20(41)34-15-5-4-6-16(13-15)35-21-17(25(27,28)29)14-33-24(38-21)36-18-7-8-19(37-22(18)43-2)39-9-11-40(12-10-39)23(42)26(30,31)32/h3-8,13-14H,1,9-12H2,2H3,(H,34,41)(H2,33,35,36,38).

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

N-[3-[[2-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 610.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[2-methoxy-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 135267909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).