1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone

C18H26N6O3S2 — CID 22282909

About 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone

1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone (PubChem CID 22282909) has the molecular formula C18H26N6O3S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone
• PubChem CID: 22282909
• Molecular Formula: C18H26N6O3S2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.15
• IUPAC Name: 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone
• SMILES: CC1CCN(C(=O)CS(=O)(=O)N2CCSC2)CC1N(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C18H26N6O3S2/c1-13-4-6-23(16(25)10-29(26,27)24-7-8-28-12-24)9-15(13)22(2)18-14-3-5-19-17(14)20-11-21-18/h3,5,11,13,15H,4,6-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: BXZWMPROQVAXHA-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone?

The IUPAC name of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone (CID 22282909) is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone.

What is the SMILES notation for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone?

The canonical SMILES for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone is CC1CCN(C(=O)CS(=O)(=O)N2CCSC2)CC1N(C)c1ncnc2[nH]ccc12.

What is the InChIKey of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone?

The InChIKey is BXZWMPROQVAXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S2/c1-13-4-6-23(16(25)10-29(26,27)24-7-8-28-12-24)9-15(13)22(2)18-14-3-5-19-17(14)20-11-21-18/h3,5,11,13,15H,4,6-10,12H2,1-2H3,(H,19,20,21).

What are the key properties of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone?

1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone has a molecular weight of 438.58 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone is sourced from PubChem (CID 22282909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).