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

C27H29F3N8O2 — CID 118578929

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118578929) 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-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118578929
• 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-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3nc(C(F)(F)F)c4ccccn34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H29F3N8O2/c1-6-23(39)32-18-15-19(22(40-5)16-21(18)37(4)14-13-36(2)3)34-26-31-11-10-17(33-26)25-35-24(27(28,29)30)20-9-7-8-12-38(20)25/h6-12,15-16H,1,13-14H2,2-5H3,(H,32,39)(H,31,33,34)
• InChIKey: NMMWLZWOTRMBOT-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 99.92 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	4.68
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-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118578929) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-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-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3nc(C(F)(F)F)c4ccccn34)n2)c(OC)cc1N(C)CCN(C)C.

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

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

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 554.58 g/mol, XLogP of 4.68, 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-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118578929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).