N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

C26H28N8OS — CID 164620237

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 164620237) has the molecular formula C26H28N8OS and a molecular weight of 500.63 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 164620237
• Molecular Formula: C26H28N8OS
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1
• InChI: InChI=1S/C26H28N8OS/c1-26(2,3)21-12-22(34(5)32-21)31-23(35)10-16-6-8-18(9-7-16)30-25-24-19(27-15-28-25)11-20(36-24)17-13-29-33(4)14-17/h6-9,11-15H,10H2,1-5H3,(H,31,35)(H,27,28,30)
• InChIKey: CFAOOHPDKFUMTF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 164620237) is N-(3-tert-butyl-1-methylpyrazol-5-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-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1.

What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is CFAOOHPDKFUMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS/c1-26(2,3)21-12-22(34(5)32-21)31-23(35)10-16-6-8-18(9-7-16)30-25-24-19(27-15-28-25)11-20(36-24)17-13-29-33(4)14-17/h6-9,11-15H,10H2,1-5H3,(H,31,35)(H,27,28,30).

What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 500.63 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 164620237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).