(2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H38IN5O4 — CID 134407643

About (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134407643) has the molecular formula C32H38IN5O4 and a molecular weight of 683.59 g/mol. Its IUPAC name is (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134407643
• Molecular Formula: C32H38IN5O4
• Molecular Weight: 683.59 g/mol
• Exact Mass: 683.20
• IUPAC Name: (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCNCCOc1cnc(N2CCn3c(C)cc4c(-c5ccc(I)cc5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c43)nc1
• InChI: InChI=1S/C32H38IN5O4/c1-7-34-12-15-41-23-17-35-31(36-18-23)38-14-13-37-19(2)16-24-26(21-8-10-22(33)11-9-21)25(20(3)27(38)28(24)37)29(30(39)40)42-32(4,5)6/h8-11,16-18,29,34H,7,12-15H2,1-6H3,(H,39,40)/t29-/m0/s1
• InChIKey: KLLFTBHACUIFBW-LJAQVGFWSA-N
• XLogP: 6.40
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.59
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134407643) is (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCNCCOc1cnc(N2CCn3c(C)cc4c(-c5ccc(I)cc5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c43)nc1.

What is the InChIKey of (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is KLLFTBHACUIFBW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38IN5O4/c1-7-34-12-15-41-23-17-35-31(36-18-23)38-14-13-37-19(2)16-24-26(21-8-10-22(33)11-9-21)25(20(3)27(38)28(24)37)29(30(39)40)42-32(4,5)6/h8-11,16-18,29,34H,7,12-15H2,1-6H3,(H,39,40)/t29-/m0/s1.

What are the key properties of (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 683.59 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9-[5-[2-(ethylamino)ethoxy]pyrimidin-2-yl]-5-(4-iodophenyl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134407643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).