(2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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

C67H81N9O9 — CID 159919764

About (2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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 159919764) has the molecular formula C67H81N9O9 and a molecular weight of 1156.44 g/mol. Its IUPAC name is (2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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: 159919764
• Molecular Formula: C67H81N9O9
• Molecular Weight: 1156.44 g/mol
• Exact Mass: 1155.62
• IUPAC Name: (2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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: CC(=O)N(C)CCOc1cnc(N2CCn3c(C)cc4c(-c5ccc(C)cc5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c43)nc1.CCCCOc1cnc(N2CCn3c(C)cc4c(-c5ccc(C)cc5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c43)nc1
• InChI: InChI=1S/C34H41N5O5.C33H40N4O4/c1-20-9-11-24(12-10-20)28-26-17-21(2)38-13-14-39(33-35-18-25(19-36-33)43-16-15-37(8)23(4)40)29(30(26)38)22(3)27(28)31(32(41)42)44-34(5,6)7;1-8-9-16-40-24-18-34-32(35-19-24)37-15-14-36-21(3)17-25-27(23-12-10-20(2)11-13-23)26(22(4)28(37)29(25)36)30(31(38)39)41-33(5,6)7/h9-12,17-19,31H,13-16H2,1-8H3,(H,41,42);10-13,17-19,30H,8-9,14-16H2,1-7H3,(H,38,39)/t31-;30-/m00/s1
• InChIKey: NYGACYDBKBGCIP-XQDMYZMGSA-N
• XLogP: 13.27
• TPSA: 199.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.44
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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 159919764) is (2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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 CC(=O)N(C)CCOc1cnc(N2CCn3c(C)cc4c(-c5ccc(C)cc5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c43)nc1.CCCCOc1cnc(N2CCn3c(C)cc4c(-c5ccc(C)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-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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 NYGACYDBKBGCIP-XQDMYZMGSA-N. The full InChI is InChI=1S/C34H41N5O5.C33H40N4O4/c1-20-9-11-24(12-10-20)28-26-17-21(2)38-13-14-39(33-35-18-25(19-36-33)43-16-15-37(8)23(4)40)29(30(26)38)22(3)27(28)31(32(41)42)44-34(5,6)7;1-8-9-16-40-24-18-34-32(35-19-24)37-15-14-36-21(3)17-25-27(23-12-10-20(2)11-13-23)26(22(4)28(37)29(25)36)30(31(38)39)41-33(5,6)7/h9-12,17-19,31H,13-16H2,1-8H3,(H,41,42);10-13,17-19,30H,8-9,14-16H2,1-7H3,(H,38,39)/t31-;30-/m00/s1.

What are the key properties of (2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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 1156.44 g/mol, XLogP of 13.27, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-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-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-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 159919764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).