4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one

C18H22N6O3S — CID 90867401

About 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one (PubChem CID 90867401) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one
• PubChem CID: 90867401
• Molecular Formula: C18H22N6O3S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.15
• IUPAC Name: 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one
• SMILES: CC1CCN(C(=O)Cc2sc(=O)[nH]c2O)CC1N(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C18H22N6O3S/c1-10-4-6-24(14(25)7-13-17(26)22-18(27)28-13)8-12(10)23(2)16-11-3-5-19-15(11)20-9-21-16/h3,5,9-10,12,26H,4,6-8H2,1-2H3,(H,22,27)(H,19,20,21)
• InChIKey: VJUPKTDEOVPJOZ-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one?

The IUPAC name of 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one (CID 90867401) is 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one.

What is the SMILES notation for 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one?

The canonical SMILES for 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one is CC1CCN(C(=O)Cc2sc(=O)[nH]c2O)CC1N(C)c1ncnc2[nH]ccc12.

What is the InChIKey of 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one?

The InChIKey is VJUPKTDEOVPJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-10-4-6-24(14(25)7-13-17(26)22-18(27)28-13)8-12(10)23(2)16-11-3-5-19-15(11)20-9-21-16/h3,5,9-10,12,26H,4,6-8H2,1-2H3,(H,22,27)(H,19,20,21).

What are the key properties of 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one?

4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one has a molecular weight of 402.48 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-oxoethyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 90867401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).