[5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate

C32H29F3N6O5 — CID 67615667

About [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate

[5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 67615667) has the molecular formula C32H29F3N6O5 and a molecular weight of 634.62 g/mol. Its IUPAC name is [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
• PubChem CID: 67615667
• Molecular Formula: C32H29F3N6O5
• Molecular Weight: 634.62 g/mol
• Exact Mass: 634.22
• IUPAC Name: [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2CCc3ccccc3C2c2ccc(OC(=O)C(F)(F)F)nc2)c1OC
• InChI: InChI=1S/C32H29F3N6O5/c1-44-25-15-18(13-21-17-39-31(37)40-29(21)36)14-23(28(25)45-2)24(42)10-12-41-11-9-19-5-3-4-6-22(19)27(41)20-7-8-26(38-16-20)46-30(43)32(33,34)35/h3-8,10,12,14-17,27H,9,11,13H2,1-2H3,(H4,36,37,39,40)/b12-10+
• InChIKey: YJGOFESFNKNCAC-ZRDIBKRKSA-N
• XLogP: 4.46
• TPSA: 155.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (CID 67615667) is [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2CCc3ccccc3C2c2ccc(OC(=O)C(F)(F)F)nc2)c1OC.

What is the InChIKey of [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?

The InChIKey is YJGOFESFNKNCAC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C32H29F3N6O5/c1-44-25-15-18(13-21-17-39-31(37)40-29(21)36)14-23(28(25)45-2)24(42)10-12-41-11-9-19-5-3-4-6-22(19)27(41)20-7-8-26(38-16-20)46-30(43)32(33,34)35/h3-8,10,12,14-17,27H,9,11,13H2,1-2H3,(H4,36,37,39,40)/b12-10+.

What are the key properties of [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?

[5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 634.62 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67615667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).