N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

C25H25N7OS2 — CID 164623103

About N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 164623103) has the molecular formula C25H25N7OS2 and a molecular weight of 503.66 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 164623103
• Molecular Formula: C25H25N7OS2
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5nc(C(C)(C)C)cs5)cc4)c3s2)cn1
• InChI: InChI=1S/C25H25N7OS2/c1-25(2,3)20-13-34-24(30-20)31-21(33)9-15-5-7-17(8-6-15)29-23-22-18(26-14-27-23)10-19(35-22)16-11-28-32(4)12-16/h5-8,10-14H,9H2,1-4H3,(H,26,27,29)(H,30,31,33)
• InChIKey: NRGCBRZFJNGPBD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 164623103) is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5nc(C(C)(C)C)cs5)cc4)c3s2)cn1.

What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is NRGCBRZFJNGPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS2/c1-25(2,3)20-13-34-24(30-20)31-21(33)9-15-5-7-17(8-6-15)29-23-22-18(26-14-27-23)10-19(35-22)16-11-28-32(4)12-16/h5-8,10-14H,9H2,1-4H3,(H,26,27,29)(H,30,31,33).

What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 503.66 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 164623103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).