2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid

C22H26ClN5O3 — CID 155064918

About 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid

2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid (PubChem CID 155064918) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid
• PubChem CID: 155064918
• Molecular Formula: C22H26ClN5O3
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.17
• IUPAC Name: 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid
• SMILES: CC(C)=C(Cl)N(C)CCC(O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C22H26ClN5O3/c1-13(2)22(23)27(4)8-7-19(29)21-17-9-15(16-10-24-14(3)25-11-16)5-6-18(17)28(26-21)12-20(30)31/h5-6,9-11,19,29H,7-8,12H2,1-4H3,(H,30,31)
• InChIKey: WGTOFISIJFYGOI-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 104.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid (CID 155064918) is 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid is CC(C)=C(Cl)N(C)CCC(O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid?

The InChIKey is WGTOFISIJFYGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-13(2)22(23)27(4)8-7-19(29)21-17-9-15(16-10-24-14(3)25-11-16)5-6-18(17)28(26-21)12-20(30)31/h5-6,9-11,19,29H,7-8,12H2,1-4H3,(H,30,31).

What are the key properties of 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid?

2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid has a molecular weight of 443.94 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(1-chloro-2-methylprop-1-enyl)-methylamino]-1-hydroxypropyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid is sourced from PubChem (CID 155064918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).