(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C34H32N6O3S — CID 70167972

About (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 70167972) has the molecular formula C34H32N6O3S and a molecular weight of 604.74 g/mol. Its IUPAC name is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 70167972
• Molecular Formula: C34H32N6O3S
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.23
• IUPAC Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2CCc3ccccc3C2c2ccc(-c3ccccn3)s2)c1OC
• InChI: InChI=1S/C34H32N6O3S/c1-42-28-19-21(17-23-20-38-34(36)39-33(23)35)18-25(32(28)43-2)27(41)13-16-40-15-12-22-7-3-4-8-24(22)31(40)30-11-10-29(44-30)26-9-5-6-14-37-26/h3-11,13-14,16,18-20,31H,12,15,17H2,1-2H3,(H4,35,36,38,39)/b16-13+
• InChIKey: XGWQUFUILIYCPF-DTQAZKPQSA-N
• XLogP: 5.72
• TPSA: 129.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 70167972) is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2CCc3ccccc3C2c2ccc(-c3ccccn3)s2)c1OC.

What is the InChIKey of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The InChIKey is XGWQUFUILIYCPF-DTQAZKPQSA-N. The full InChI is InChI=1S/C34H32N6O3S/c1-42-28-19-21(17-23-20-38-34(36)39-33(23)35)18-25(32(28)43-2)27(41)13-16-40-15-12-22-7-3-4-8-24(22)31(40)30-11-10-29(44-30)26-9-5-6-14-37-26/h3-11,13-14,16,18-20,31H,12,15,17H2,1-2H3,(H4,35,36,38,39)/b16-13+.

What are the key properties of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 604.74 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(5-pyridin-2-ylthiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 70167972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).