N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C27H29F3N8O2 — CID 121440116

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 121440116) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 121440116
• Molecular Formula: C27H29F3N8O2
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C(F)(F)F)c4cccnc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H29F3N8O2/c1-6-24(39)33-19-14-20(22(40-5)15-21(19)37(4)13-12-36(2)3)34-26-32-11-9-23(35-26)38-16-18(27(28,29)30)17-8-7-10-31-25(17)38/h6-11,14-16H,1,12-13H2,2-5H3,(H,33,39)(H,32,34,35)
• InChIKey: LGFRAUHFZLCSSO-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
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-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 121440116) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C(F)(F)F)c4cccnc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LGFRAUHFZLCSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-6-24(39)33-19-14-20(22(40-5)15-21(19)37(4)13-12-36(2)3)34-26-32-11-9-23(35-26)38-16-18(27(28,29)30)17-8-7-10-31-25(17)38/h6-11,14-16H,1,12-13H2,2-5H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 554.58 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121440116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).