4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H21FN6OS — CID 72695643

About 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 72695643) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 72695643
• Molecular Formula: C21H21FN6OS
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.15
• IUPAC Name: 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CC(C)NC(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4F)c23)C1
• InChI: InChI=1S/C21H21FN6OS/c1-10(2)26-20(29)11-3-4-13-17(6-11)30-21-18(13)19(23-9-24-21)27-16-5-12-8-25-28-15(12)7-14(16)22/h5,7-11H,3-4,6H2,1-2H3,(H,25,28)(H,26,29)(H,23,24,27)
• InChIKey: FZZISYANZOWTLE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 72695643) is 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CC(C)NC(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4F)c23)C1.

What is the InChIKey of 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is FZZISYANZOWTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6OS/c1-10(2)26-20(29)11-3-4-13-17(6-11)30-21-18(13)19(23-9-24-21)27-16-5-12-8-25-28-15(12)7-14(16)22/h5,7-11H,3-4,6H2,1-2H3,(H,25,28)(H,26,29)(H,23,24,27).

What are the key properties of 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72695643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).