2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one

C35H34F3N7O2 — CID 168931639

About 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one

2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one (PubChem CID 168931639) has the molecular formula C35H34F3N7O2 and a molecular weight of 641.70 g/mol. Its IUPAC name is 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one
• PubChem CID: 168931639
• Molecular Formula: C35H34F3N7O2
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.27
• IUPAC Name: 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CCCC(c2cccc(NCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5cccc6c5C(=O)N(C)C6)n4)cc3)c2)C1
• InChI: InChI=1S/C35H34F3N7O2/c1-3-30(46)45-16-6-9-24(21-45)23-7-4-10-27(17-23)39-18-22-12-14-26(15-13-22)41-34-40-19-28(35(36,37)38)32(43-34)42-29-11-5-8-25-20-44(2)33(47)31(25)29/h3-5,7-8,10-15,17,19,24,39H,1,6,9,16,18,20-21H2,2H3,(H2,40,41,42,43)
• InChIKey: IZMHMMPJGZGBHR-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one?

The IUPAC name of 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one (CID 168931639) is 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one.

What is the SMILES notation for 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one?

The canonical SMILES for 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one is C=CC(=O)N1CCCC(c2cccc(NCc3ccc(Nc4ncc(C(F)(F)F)c(Nc5cccc6c5C(=O)N(C)C6)n4)cc3)c2)C1.

What is the InChIKey of 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one?

The InChIKey is IZMHMMPJGZGBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O2/c1-3-30(46)45-16-6-9-24(21-45)23-7-4-10-27(17-23)39-18-22-12-14-26(15-13-22)41-34-40-19-28(35(36,37)38)32(43-34)42-29-11-5-8-25-20-44(2)33(47)31(25)29/h3-5,7-8,10-15,17,19,24,39H,1,6,9,16,18,20-21H2,2H3,(H2,40,41,42,43).

What are the key properties of 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one?

2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one has a molecular weight of 641.70 g/mol, XLogP of 7.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-7-[[2-[4-[[3-(1-prop-2-enoylpiperidin-3-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 168931639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).