2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid

C28H36N6O6S — CID 70862189

About 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid

2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid (PubChem CID 70862189) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid
• PubChem CID: 70862189
• Molecular Formula: C28H36N6O6S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.24
• IUPAC Name: 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid
• SMILES: CNCCCC1CN(S(=O)(=O)c2ccccc2)c2ncnc(Nc3cc(CN(C)CC(=O)O)c(OC)c(OC)c3)c21
• InChI: InChI=1S/C28H36N6O6S/c1-29-12-8-9-19-16-34(41(37,38)22-10-6-5-7-11-22)28-25(19)27(30-18-31-28)32-21-13-20(15-33(2)17-24(35)36)26(40-4)23(14-21)39-3/h5-7,10-11,13-14,18-19,29H,8-9,12,15-17H2,1-4H3,(H,35,36)(H,30,31,32)
• InChIKey: HBAPYUGLWSEPHN-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid (CID 70862189) is 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid?

The canonical SMILES for 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid is CNCCCC1CN(S(=O)(=O)c2ccccc2)c2ncnc(Nc3cc(CN(C)CC(=O)O)c(OC)c(OC)c3)c21.

What is the InChIKey of 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid?

The InChIKey is HBAPYUGLWSEPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O6S/c1-29-12-8-9-19-16-34(41(37,38)22-10-6-5-7-11-22)28-25(19)27(30-18-31-28)32-21-13-20(15-33(2)17-24(35)36)26(40-4)23(14-21)39-3/h5-7,10-11,13-14,18-19,29H,8-9,12,15-17H2,1-4H3,(H,35,36)(H,30,31,32).

What are the key properties of 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid?

2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid has a molecular weight of 584.70 g/mol, XLogP of 3.05, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[7-(benzenesulfonyl)-5-[3-(methylamino)propyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethoxyphenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 70862189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).