(2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C46H60N8O4 — CID 135206718

About (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206718) has the molecular formula C46H60N8O4 and a molecular weight of 789.04 g/mol. Its IUPAC name is (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206718
• Molecular Formula: C46H60N8O4
• Molecular Weight: 789.04 g/mol
• Exact Mass: 788.47
• IUPAC Name: (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(NCCCN2CCN(C)CC2)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C46H60N8O4/c1-30-36(40(44(55)56)58-45(2,3)4)39(53-21-16-46(5,6)17-22-53)37(42(50-30)47-18-10-19-52-25-23-51(7)24-26-52)32-13-14-33-28-54(20-15-31(33)27-32)43-41-38(48-29-49-43)34-11-8-9-12-35(34)57-41/h8-9,11-14,27,29,40H,10,15-26,28H2,1-7H3,(H,47,50)(H,55,56)/t40-/m0/s1
• InChIKey: FHODLUUYDNEARV-FAIXQHPJSA-N
• XLogP: 7.93
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.04
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206718) is (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(NCCCN2CCN(C)CC2)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FHODLUUYDNEARV-FAIXQHPJSA-N. The full InChI is InChI=1S/C46H60N8O4/c1-30-36(40(44(55)56)58-45(2,3)4)39(53-21-16-46(5,6)17-22-53)37(42(50-30)47-18-10-19-52-25-23-51(7)24-26-52)32-13-14-33-28-54(20-15-31(33)27-32)43-41-38(48-29-49-43)34-11-8-9-12-35(34)57-41/h8-9,11-14,27,29,40H,10,15-26,28H2,1-7H3,(H,47,50)(H,55,56)/t40-/m0/s1.

What are the key properties of (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 789.04 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).