N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C28H31F3N8O3 — CID 121280187

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280187) has the molecular formula C28H31F3N8O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 121280187
• Molecular Formula: C28H31F3N8O3
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3nc(C)c4cc(O)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H31F3N8O3/c1-7-25(41)33-20-13-21(24(42-6)14-23(20)38(5)11-10-37(3)4)34-27-32-15-19(28(29,30)31)26(35-27)39-22-9-8-17(40)12-18(22)16(2)36-39/h7-9,12-15,40H,1,10-11H2,2-6H3,(H,33,41)(H,32,34,35)
• InChIKey: JRBZHPBJQVWHDG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	4.72
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 121280187) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3nc(C)c4cc(O)ccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is JRBZHPBJQVWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O3/c1-7-25(41)33-20-13-21(24(42-6)14-23(20)38(5)11-10-37(3)4)34-27-32-15-19(28(29,30)31)26(35-27)39-22-9-8-17(40)12-18(22)16(2)36-39/h7-9,12-15,40H,1,10-11H2,2-6H3,(H,33,41)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 584.60 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-hydroxy-3-methylindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).