1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C34H34N8O3 — CID 54423011

About 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 54423011) has the molecular formula C34H34N8O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 54423011
• Molecular Formula: C34H34N8O3
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.28
• IUPAC Name: 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)C=CN2CCc3ccccc3C2c2ccc(Cn3cncn3)cc2)c1OC
• InChI: InChI=1S/C34H34N8O3/c1-44-30-17-23(15-26-18-38-34(36)40-33(26)35)16-28(32(30)45-2)29(43)12-14-41-13-11-24-5-3-4-6-27(24)31(41)25-9-7-22(8-10-25)19-42-21-37-20-39-42/h3-10,12,14,16-18,20-21,31H,11,13,15,19H2,1-2H3,(H4,35,36,38,40)
• InChIKey: WCCOMPAXMRUGSI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 147.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	4.23
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 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 54423011) is 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)C=CN2CCc3ccccc3C2c2ccc(Cn3cncn3)cc2)c1OC.

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

The InChIKey is WCCOMPAXMRUGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O3/c1-44-30-17-23(15-26-18-38-34(36)40-33(26)35)16-28(32(30)45-2)29(43)12-14-41-13-11-24-5-3-4-6-27(24)31(41)25-9-7-22(8-10-25)19-42-21-37-20-39-42/h3-10,12,14,16-18,20-21,31H,11,13,15,19H2,1-2H3,(H4,35,36,38,40).

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

1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 602.70 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 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]-3-[1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 54423011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).