N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H26F3N9O3 — CID 135267937

About N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 135267937) has the molecular formula C25H26F3N9O3 and a molecular weight of 557.54 g/mol. Its IUPAC name is N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 135267937
• Molecular Formula: C25H26F3N9O3
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.21
• IUPAC Name: N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(C)=O)CC4)nc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C25H26F3N9O3/c1-4-20(39)31-16-6-5-7-17(12-16)32-21-18(25(26,27)28)13-29-23(34-21)33-19-14-30-24(35-22(19)40-3)37-10-8-36(9-11-37)15(2)38/h4-7,12-14H,1,8-11H2,2-3H3,(H,31,39)(H2,29,32,33,34)
• InChIKey: QMAKKXJJMCUPRA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 137.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 135267937) is N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(C)=O)CC4)nc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is QMAKKXJJMCUPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9O3/c1-4-20(39)31-16-6-5-7-17(12-16)32-21-18(25(26,27)28)13-29-23(34-21)33-19-14-30-24(35-22(19)40-3)37-10-8-36(9-11-37)15(2)38/h4-7,12-14H,1,8-11H2,2-3H3,(H,31,39)(H2,29,32,33,34).

What are the key properties of N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 557.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[2-(4-acetylpiperazin-1-yl)-4-methoxypyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 135267937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).