1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one

C33H36N6O5 — CID 67605598

About 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one

1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one (PubChem CID 67605598) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one.

Molecular Properties

• Compound Name: 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one
• PubChem CID: 67605598
• Molecular Formula: C33H36N6O5
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.27
• IUPAC Name: 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=CC(=O)CC(O)CO)N2CCc3ccccc3C2c2ccccn2)c1OC
• InChI: InChI=1S/C33H36N6O5/c1-43-29-15-20(13-22-18-37-33(35)38-32(22)34)14-26(31(29)44-2)28(17-23(41)16-24(42)19-40)39-12-10-21-7-3-4-8-25(21)30(39)27-9-5-6-11-36-27/h3-9,11,14-15,17-18,24,30,40,42H,10,12-13,16,19H2,1-2H3,(H4,34,35,37,38)
• InChIKey: JFVQCLYMKJKHKC-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 169.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
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 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one?

The IUPAC name of 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one (CID 67605598) is 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one.

What is the SMILES notation for 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one?

The canonical SMILES for 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=CC(=O)CC(O)CO)N2CCc3ccccc3C2c2ccccn2)c1OC.

What is the InChIKey of 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one?

The InChIKey is JFVQCLYMKJKHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-43-29-15-20(13-22-18-37-33(35)38-32(22)34)14-26(31(29)44-2)28(17-23(41)16-24(42)19-40)39-12-10-21-7-3-4-8-25(21)30(39)27-9-5-6-11-36-27/h3-9,11,14-15,17-18,24,30,40,42H,10,12-13,16,19H2,1-2H3,(H4,34,35,37,38).

What are the key properties of 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one?

1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one has a molecular weight of 596.69 g/mol, XLogP of 2.94, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-5,6-dihydroxy-1-(1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-en-3-one is sourced from PubChem (CID 67605598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).