2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid

C22H24N4O5 — CID 158799900

About 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid

2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid (PubChem CID 158799900) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
• PubChem CID: 158799900
• Molecular Formula: C22H24N4O5
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.17
• IUPAC Name: 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
• SMILES: CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CCC(=O)OC(C)(C)C)nc3)cc12
• InChI: InChI=1S/C22H24N4O5/c1-13(27)21-16-9-14(5-6-17(16)26(25-21)12-19(28)29)15-10-23-18(24-11-15)7-8-20(30)31-22(2,3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29)
• InChIKey: CHKROCJAIHZURV-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 124.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid?

The IUPAC name of 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid (CID 158799900) is 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(CCC(=O)OC(C)(C)C)nc3)cc12.

What is the InChIKey of 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid?

The InChIKey is CHKROCJAIHZURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-13(27)21-16-9-14(5-6-17(16)26(25-21)12-19(28)29)15-10-23-18(24-11-15)7-8-20(30)31-22(2,3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H,28,29).

What are the key properties of 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid?

2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid has a molecular weight of 424.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid is sourced from PubChem (CID 158799900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).