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

C36H42ClN7O3 — CID 135206689

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

2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206689) has the molecular formula C36H42ClN7O3 and a molecular weight of 656.23 g/mol. Its IUPAC name is 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206689
• Molecular Formula: C36H42ClN7O3
• Molecular Weight: 656.23 g/mol
• Exact Mass: 655.30
• IUPAC Name: 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC1(C)CCN(c2c(-c3ccc4c(c3)CCN(c3nccc(-c5cccnc5)n3)C4)c(N)nc(Cl)c2C(OC(C)(C)C)C(=O)O)CC1
• InChI: InChI=1S/C36H42ClN7O3/c1-35(2,3)47-30(33(45)46)28-29(43-17-12-36(4,5)13-18-43)27(32(38)42-31(28)37)23-8-9-25-21-44(16-11-22(25)19-23)34-40-15-10-26(41-34)24-7-6-14-39-20-24/h6-10,14-15,19-20,30H,11-13,16-18,21H2,1-5H3,(H2,38,42)(H,45,46)
• InChIKey: ZBPCABDXIJTHGP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.23
LogP ≤ 5	6.97
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-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206689) is 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1(C)CCN(c2c(-c3ccc4c(c3)CCN(c3nccc(-c5cccnc5)n3)C4)c(N)nc(Cl)c2C(OC(C)(C)C)C(=O)O)CC1.

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

The InChIKey is ZBPCABDXIJTHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN7O3/c1-35(2,3)47-30(33(45)46)28-29(43-17-12-36(4,5)13-18-43)27(32(38)42-31(28)37)23-8-9-25-21-44(16-11-22(25)19-23)34-40-15-10-26(41-34)24-7-6-14-39-20-24/h6-10,14-15,19-20,30H,11-13,16-18,21H2,1-5H3,(H2,38,42)(H,45,46).

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

2-[6-amino-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 656.23 g/mol, XLogP of 6.97, 7 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-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).