4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid

C26H26N6O3 — CID 138683164

About 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 138683164) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 138683164
• Molecular Formula: C26H26N6O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid
• SMILES: Cc1nc2ccc(-c3cnc(N4CCN(C(=O)O)CC4)nc3)cn2c1[C@H]1O[C@@H](C)c2ccccc21
• InChI: InChI=1S/C26H26N6O3/c1-16-23(24-21-6-4-3-5-20(21)17(2)35-24)32-15-18(7-8-22(32)29-16)19-13-27-25(28-14-19)30-9-11-31(12-10-30)26(33)34/h3-8,13-15,17,24H,9-12H2,1-2H3,(H,33,34)/t17-,24-/m0/s1
• InChIKey: SSPDFVBCYCXYCB-XDHUDOTRSA-N
• XLogP: 4.08
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 138683164) is 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid is Cc1nc2ccc(-c3cnc(N4CCN(C(=O)O)CC4)nc3)cn2c1[C@H]1O[C@@H](C)c2ccccc21.

What is the InChIKey of 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The InChIKey is SSPDFVBCYCXYCB-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-16-23(24-21-6-4-3-5-20(21)17(2)35-24)32-15-18(7-8-22(32)29-16)19-13-27-25(28-14-19)30-9-11-31(12-10-30)26(33)34/h3-8,13-15,17,24H,9-12H2,1-2H3,(H,33,34)/t17-,24-/m0/s1.

What are the key properties of 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid?

4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-methyl-3-[(1S,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138683164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).