(E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane

C26H35F3N6O — CID 155686708

About (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane

(E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane (PubChem CID 155686708) has the molecular formula C26H35F3N6O and a molecular weight of 504.60 g/mol. Its IUPAC name is (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane.

Molecular Properties

• Compound Name: (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane
• PubChem CID: 155686708
• Molecular Formula: C26H35F3N6O
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.28
• IUPAC Name: (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane
• SMILES: CC(C)C.CC/C=C(\C=N\C)C(=O)N1Cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2C1
• InChI: InChI=1S/C22H25F3N6O.C4H10/c1-4-5-15(10-27-3)21(32)31-11-18-19(12-31)29-13(2)30-20(18)28-9-14-6-16(22(23,24)25)8-17(26)7-14;1-4(2)3/h5-8,10H,4,9,11-12,26H2,1-3H3,(H,28,29,30);4H,1-3H3/b15-5+,27-10+
• InChIKey: SSSVEOAYDVIYGA-LJTDESJYSA-N
• XLogP: 5.54
• TPSA: 96.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane?

The IUPAC name of (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane (CID 155686708) is (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane.

What is the SMILES notation for (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane?

The canonical SMILES for (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane is CC(C)C.CC/C=C(\C=N\C)C(=O)N1Cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2C1.

What is the InChIKey of (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane?

The InChIKey is SSSVEOAYDVIYGA-LJTDESJYSA-N. The full InChI is InChI=1S/C22H25F3N6O.C4H10/c1-4-5-15(10-27-3)21(32)31-11-18-19(12-31)29-13(2)30-20(18)28-9-14-6-16(22(23,24)25)8-17(26)7-14;1-4(2)3/h5-8,10H,4,9,11-12,26H2,1-3H3,(H,28,29,30);4H,1-3H3/b15-5+,27-10+;.

What are the key properties of (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane?

(E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane has a molecular weight of 504.60 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane is sourced from PubChem (CID 155686708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).