N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C25H28F3N7O3 — CID 90331035

About N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90331035) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• PubChem CID: 90331035
• Molecular Formula: C25H28F3N7O3
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.22
• IUPAC Name: N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N(C)CCOC)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C25H28F3N7O3/c1-6-21(36)31-19-11-15(2)7-8-18(19)32-23-17(25(26,27)28)14-29-24(34-23)30-16-12-20(33-22(13-16)38-5)35(3)9-10-37-4/h6-8,11-14H,1,9-10H2,2-5H3,(H,31,36)(H2,29,30,32,33,34)
• InChIKey: WPCSGONTGZANMW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	4.90
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-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90331035) is N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(N(C)CCOC)c2)ncc1C(F)(F)F.

What is the InChIKey of N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The InChIKey is WPCSGONTGZANMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-6-21(36)31-19-11-15(2)7-8-18(19)32-23-17(25(26,27)28)14-29-24(34-23)30-16-12-20(33-22(13-16)38-5)35(3)9-10-37-4/h6-8,11-14H,1,9-10H2,2-5H3,(H,31,36)(H2,29,30,32,33,34).

What are the key properties of N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 531.54 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90331035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).