N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H33F3N8O3 — CID 90341252

About N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90341252) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 90341252
• Molecular Formula: C29H33F3N8O3
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.26
• IUPAC Name: N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CN2CCN(C(C)=O)C[C@@H]2C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C29H33F3N8O3/c1-6-25(42)35-24-11-20(16-39-9-10-40(19(4)41)15-18(39)3)7-8-22(24)36-27-21(29(30,31)32)14-34-28(38-27)37-23-12-26(43-5)33-13-17(23)2/h6-8,11-14,18H,1,9-10,15-16H2,2-5H3,(H,35,42)(H2,33,34,36,37,38)/t18-/m0/s1
• InChIKey: CHRVBYAYIGNAKU-SFHVURJKSA-N
• XLogP: 4.87
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	4.87
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-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90341252) is N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN2CCN(C(C)=O)C[C@@H]2C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F.

What is the InChIKey of N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is CHRVBYAYIGNAKU-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33F3N8O3/c1-6-25(42)35-24-11-20(16-39-9-10-40(19(4)41)15-18(39)3)7-8-22(24)36-27-21(29(30,31)32)14-34-28(38-27)37-23-12-26(43-5)33-13-17(23)2/h6-8,11-14,18H,1,9-10,15-16H2,2-5H3,(H,35,42)(H2,33,34,36,37,38)/t18-/m0/s1.

What are the key properties of N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 598.63 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90341252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).