2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide

C25H28N8O2S — CID 118060813

About 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide

2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 118060813) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide
• PubChem CID: 118060813
• Molecular Formula: C25H28N8O2S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide
• SMILES: CNC(=O)CN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1
• InChI: InChI=1S/C25H28N8O2S/c1-26-21(34)13-32-6-8-33(9-7-32)25(35)15-2-4-18-20(11-15)36-24-22(18)23(27-14-28-24)30-17-3-5-19-16(10-17)12-29-31-19/h3,5,10,12,14-15H,2,4,6-9,11,13H2,1H3,(H,26,34)(H,29,31)(H,27,28,30)
• InChIKey: XBQKIOOVCPEHJJ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide?

The IUPAC name of 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide (CID 118060813) is 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide?

The canonical SMILES for 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)CC1.

What is the InChIKey of 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide?

The InChIKey is XBQKIOOVCPEHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-26-21(34)13-32-6-8-33(9-7-32)25(35)15-2-4-18-20(11-15)36-24-22(18)23(27-14-28-24)30-17-3-5-19-16(10-17)12-29-31-19/h3,5,10,12,14-15H,2,4,6-9,11,13H2,1H3,(H,26,34)(H,29,31)(H,27,28,30).

What are the key properties of 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide?

2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 504.62 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 118060813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).