N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C33H36F3N7O4 — CID 118903825

About N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 118903825) has the molecular formula C33H36F3N7O4 and a molecular weight of 651.69 g/mol. Its IUPAC name is N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118903825
• Molecular Formula: C33H36F3N7O4
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.28
• IUPAC Name: N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC2(CCCN2C)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H35N7O2.C2HF3O2/c1-5-29(39)33-24-17-25(28(40-4)18-27(24)38-16-13-31(20-38)12-8-15-37(31)3)35-30-32-14-11-23(34-30)22-19-36(2)26-10-7-6-9-21(22)26;3-2(4,5)1(6)7/h5-7,9-11,14,17-19H,1,8,12-13,15-16,20H2,2-4H3,(H,33,39)(H,32,34,35);(H,6,7)
• InChIKey: JWYQTTRRUQHIIW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 124.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
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-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 118903825) is N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC2(CCCN2C)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is JWYQTTRRUQHIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2.C2HF3O2/c1-5-29(39)33-24-17-25(28(40-4)18-27(24)38-16-13-31(20-38)12-8-15-37(31)3)35-30-32-14-11-23(34-30)22-19-36(2)26-10-7-6-9-21(22)26;3-2(4,5)1(6)7/h5-7,9-11,14,17-19H,1,8,12-13,15-16,20H2,2-4H3,(H,33,39)(H,32,34,35);(H,6,7).

What are the key properties of N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 651.69 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-2-(1-methyl-1,7-diazaspiro[4.4]nonan-7-yl)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118903825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).