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

C22H20N8OS — CID 118060888

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

4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118060888) has the molecular formula C22H20N8OS and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 118060888
• Molecular Formula: C22H20N8OS
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.15
• IUPAC Name: 4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: Cn1cc(NC(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)cn1
• InChI: InChI=1S/C22H20N8OS/c1-30-10-15(9-26-30)28-21(31)12-2-4-16-18(7-12)32-22-19(16)20(23-11-24-22)27-14-3-5-17-13(6-14)8-25-29-17/h3,5-6,8-12H,2,4,7H2,1H3,(H,25,29)(H,28,31)(H,23,24,27)
• InChIKey: HAMIOOKQGRNSDS-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118060888) is 4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is Cn1cc(NC(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]ncc6c5)c34)C2)cn1.

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

The InChIKey is HAMIOOKQGRNSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8OS/c1-30-10-15(9-26-30)28-21(31)12-2-4-16-18(7-12)32-22-19(16)20(23-11-24-22)27-14-3-5-17-13(6-14)8-25-29-17/h3,5-6,8-12H,2,4,7H2,1H3,(H,25,29)(H,28,31)(H,23,24,27).

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

4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118060888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).