2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid

C31H38ClN7O3 — CID 135211942

About 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid

2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid (PubChem CID 135211942) has the molecular formula C31H38ClN7O3 and a molecular weight of 592.14 g/mol. Its IUPAC name is 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
• PubChem CID: 135211942
• Molecular Formula: C31H38ClN7O3
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.27
• IUPAC Name: 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
• SMILES: CC1(C)CCN(c2c(CC(=O)O)c(Cl)nc(N)c2-c2ccc3c(c2)CCN(c2nccc(N4CCOCC4)n2)C3)CC1
• InChI: InChI=1S/C31H38ClN7O3/c1-31(2)7-11-38(12-8-31)27-23(18-25(40)41)28(32)36-29(33)26(27)21-3-4-22-19-39(10-6-20(22)17-21)30-34-9-5-24(35-30)37-13-15-42-16-14-37/h3-5,9,17H,6-8,10-16,18-19H2,1-2H3,(H2,33,36)(H,40,41)
• InChIKey: CMBUGLYXVAEADL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid (CID 135211942) is 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid is CC1(C)CCN(c2c(CC(=O)O)c(Cl)nc(N)c2-c2ccc3c(c2)CCN(c2nccc(N4CCOCC4)n2)C3)CC1.

What is the InChIKey of 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid?

The InChIKey is CMBUGLYXVAEADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O3/c1-31(2)7-11-38(12-8-31)27-23(18-25(40)41)28(32)36-29(33)26(27)21-3-4-22-19-39(10-6-20(22)17-21)30-34-9-5-24(35-30)37-13-15-42-16-14-37/h3-5,9,17H,6-8,10-16,18-19H2,1-2H3,(H2,33,36)(H,40,41).

What are the key properties of 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid?

2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid has a molecular weight of 592.14 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-morpholin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 135211942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).