3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C28H28N8O2S — CID 176699649

About 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 176699649) has the molecular formula C28H28N8O2S and a molecular weight of 540.65 g/mol. Its IUPAC name is 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 176699649
• Molecular Formula: C28H28N8O2S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.21
• IUPAC Name: 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CCC2NC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C28H28N8O2S/c29-26-22(3-1-12-30-26)27-33-24-8-9-25(35-14-2-13-31-35)34-28(24)36(27)20-5-6-21-18(17-20)4-7-23(21)32-19-10-15-39(37,38)16-11-19/h1-3,5-6,8-9,12-14,17,19,23,32H,4,7,10-11,15-16H2,(H2,29,30)
• InChIKey: WCDDMJZWAYGVDF-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 176699649) is 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is Nc1ncccc1-c1nc2ccc(-n3cccn3)nc2n1-c1ccc2c(c1)CCC2NC1CCS(=O)(=O)CC1.

What is the InChIKey of 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is WCDDMJZWAYGVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O2S/c29-26-22(3-1-12-30-26)27-33-24-8-9-25(35-14-2-13-31-35)34-28(24)36(27)20-5-6-21-18(17-20)4-7-23(21)32-19-10-15-39(37,38)16-11-19/h1-3,5-6,8-9,12-14,17,19,23,32H,4,7,10-11,15-16H2,(H2,29,30).

What are the key properties of 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 540.65 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[(1,1-dioxothian-4-yl)amino]-2,3-dihydro-1H-inden-5-yl]-5-pyrazol-1-ylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 176699649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).