2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid

C22H24N6O3 — CID 158362286

About 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid (PubChem CID 158362286) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid
• PubChem CID: 158362286
• Molecular Formula: C22H24N6O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.19
• IUPAC Name: 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid
• SMILES: CN1CC(Oc2nn(CC(=O)O)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1
• InChI: InChI=1S/C22H24N6O3/c1-27-10-18(11-27)31-21-19(12-28(26-21)13-20(29)30)16-8-23-22(24-9-16)25-17-6-14-4-2-3-5-15(14)7-17/h2-5,8-9,12,17-18H,6-7,10-11,13H2,1H3,(H,29,30)(H,23,24,25)
• InChIKey: VXANZYXFYSVTCJ-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid (CID 158362286) is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid is CN1CC(Oc2nn(CC(=O)O)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)C1.

What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid?

The InChIKey is VXANZYXFYSVTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-27-10-18(11-27)31-21-19(12-28(26-21)13-20(29)30)16-8-23-22(24-9-16)25-17-6-14-4-2-3-5-15(14)7-17/h2-5,8-9,12,17-18H,6-7,10-11,13H2,1H3,(H,29,30)(H,23,24,25).

What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid?

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid has a molecular weight of 420.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(1-methylazetidin-3-yl)oxypyrazol-1-yl]acetic acid is sourced from PubChem (CID 158362286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).