2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C27H38N4O2 — CID 161104043

About 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 161104043) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 161104043
• Molecular Formula: C27H38N4O2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.30
• IUPAC Name: 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)c1ncncc1C(C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C27H38N4O2/c1-19(2)25-23(16-28-18-29-25)26(27(32)33)31-15-14-20(17-31)8-4-3-5-10-22-13-12-21-9-6-7-11-24(21)30-22/h12-13,16,18-20,26H,3-11,14-15,17H2,1-2H3,(H,32,33)/t20-,26?/m1/s1
• InChIKey: UIUUINIOKBUORA-TUHVGIAZSA-N
• XLogP: 5.12
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 161104043) is 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is CC(C)c1ncncc1C(C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.

What is the InChIKey of 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is UIUUINIOKBUORA-TUHVGIAZSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-19(2)25-23(16-28-18-29-25)26(27(32)33)31-15-14-20(17-31)8-4-3-5-10-22-13-12-21-9-6-7-11-24(21)30-22/h12-13,16,18-20,26H,3-11,14-15,17H2,1-2H3,(H,32,33)/t20-,26?/m1/s1.

What are the key properties of 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 450.63 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-propan-2-ylpyrimidin-5-yl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 161104043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).