2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one

C26H26N6O3S — CID 86699873

About 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one

2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (PubChem CID 86699873) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
• PubChem CID: 86699873
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
• SMILES: Cn1cc(-c2cccc(N3Cc4nc(C(C)(C)C)sc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
• InChI: InChI=1S/C26H26N6O3S/c1-26(2,3)25-30-19-12-32(24(35)22(19)36-25)20-7-5-6-16(17(20)13-33)15-10-18(23(34)31(4)11-15)29-21-8-9-27-14-28-21/h5-11,14,33H,12-13H2,1-4H3,(H,27,28,29)
• InChIKey: SPTTUQAMSUGZHS-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?

The IUPAC name of 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (CID 86699873) is 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.

What is the SMILES notation for 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?

The canonical SMILES for 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is Cn1cc(-c2cccc(N3Cc4nc(C(C)(C)C)sc4C3=O)c2CO)cc(Nc2ccncn2)c1=O.

What is the InChIKey of 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?

The InChIKey is SPTTUQAMSUGZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-26(2,3)25-30-19-12-32(24(35)22(19)36-25)20-7-5-6-16(17(20)13-33)15-10-18(23(34)31(4)11-15)29-21-8-9-27-14-28-21/h5-11,14,33H,12-13H2,1-4H3,(H,27,28,29).

What are the key properties of 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?

2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one has a molecular weight of 502.60 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is sourced from PubChem (CID 86699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).