N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C20H20F3N7O2 — CID 90333838

About N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90333838) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• PubChem CID: 90333838
• Molecular Formula: C20H20F3N7O2
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.16
• IUPAC Name: N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)nn2C)ncc1C(F)(F)F
• InChI: InChI=1S/C20H20F3N7O2/c1-5-16(31)25-14-8-11(2)6-7-13(14)26-18-12(20(21,22)23)10-24-19(28-18)27-15-9-17(32-4)29-30(15)3/h5-10H,1H2,2-4H3,(H,25,31)(H2,24,26,27,28)
• InChIKey: YQCIWUUKAUPNPC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90333838) is N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)nn2C)ncc1C(F)(F)F.

What is the InChIKey of N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The InChIKey is YQCIWUUKAUPNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-5-16(31)25-14-8-11(2)6-7-13(14)26-18-12(20(21,22)23)10-24-19(28-18)27-15-9-17(32-4)29-30(15)3/h5-10H,1H2,2-4H3,(H,25,31)(H2,24,26,27,28).

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

N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 447.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90333838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).