1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one

C₂₈H₃₀N₆O₂S — CID 158009342

About 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one

1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one (PubChem CID 158009342) has the molecular formula C₂₈H₃₀N₆O₂S and a molecular weight of 514.66 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one
• PubChem CID: 158009342
• Molecular Formula: C₂₈H₃₀N₆O₂S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.22
• IUPAC Name: 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(CO)CC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C28H30N6O2S/c1-16-8-17(25-21-10-22(19-11-32-34(5)13-19)33-26(21)31-15-30-25)6-7-20(16)18(14-35)9-23(36)24-12-29-27(37-24)28(2,3)4/h6-8,10-13,15,18,35H,9,14H2,1-5H3,(H,30,31,33)
• InChIKey: ZLKGGRFIVUKRNJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one?

The IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one (CID 158009342) is 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one.

What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one?

The canonical SMILES for 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one is Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(CO)CC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one?

The InChIKey is ZLKGGRFIVUKRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-16-8-17(25-21-10-22(19-11-32-34(5)13-19)33-26(21)31-15-30-25)6-7-20(16)18(14-35)9-23(36)24-12-29-27(37-24)28(2,3)4/h6-8,10-13,15,18,35H,9,14H2,1-5H3,(H,30,31,33).

What are the key properties of 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one?

1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one has a molecular weight of 514.66 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-1,3-thiazol-5-yl)-4-hydroxy-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one is sourced from PubChem (CID 158009342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158009342 — identifiers, structure, computed properties (public domain)

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