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

C28H30ClF3N8O3 — CID 121280191

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

N-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280191) has the molecular formula C28H30ClF3N8O3 and a molecular weight of 619.05 g/mol. Its IUPAC name is N-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 121280191
• Molecular Formula: C28H30ClF3N8O3
• Molecular Weight: 619.05 g/mol
• Exact Mass: 618.21
• IUPAC Name: N-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-n3nc(OC)c4cc(Cl)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H30ClF3N8O3/c1-7-24(41)34-19-13-20(23(42-5)14-22(19)39(4)11-10-38(2)3)35-27-33-15-18(28(30,31)32)25(36-27)40-21-9-8-16(29)12-17(21)26(37-40)43-6/h7-9,12-15H,1,10-11H2,2-6H3,(H,34,41)(H,33,35,36)
• InChIKey: RCJFAZQEZGOTHC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.05
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 121280191) is N-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

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

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

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

The InChIKey is RCJFAZQEZGOTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N8O3/c1-7-24(41)34-19-13-20(23(42-5)14-22(19)39(4)11-10-38(2)3)35-27-33-15-18(28(30,31)32)25(36-27)40-21-9-8-16(29)12-17(21)26(37-40)43-6/h7-9,12-15H,1,10-11H2,2-6H3,(H,34,41)(H,33,35,36).

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

N-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 619.05 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(5-chloro-3-methoxyindazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).