9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

C18H22N8OS — CID 175895030

About 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 175895030) has the molecular formula C18H22N8OS and a molecular weight of 398.50 g/mol. Its IUPAC name is 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

• Compound Name: 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• PubChem CID: 175895030
• Molecular Formula: C18H22N8OS
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.16
• IUPAC Name: 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• SMILES: Cc1cc(Nc2nc(N3CCC4(CC3)NCCNC4=O)nc3sccc23)n[nH]1
• InChI: InChI=1S/C18H22N8OS/c1-11-10-13(25-24-11)21-14-12-2-9-28-15(12)23-17(22-14)26-7-3-18(4-8-26)16(27)19-5-6-20-18/h2,9-10,20H,3-8H2,1H3,(H,19,27)(H2,21,22,23,24,25)
• InChIKey: IUIACOHZKVKZIP-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one?

The IUPAC name of 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 175895030) is 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one.

What is the SMILES notation for 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one?

The canonical SMILES for 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1cc(Nc2nc(N3CCC4(CC3)NCCNC4=O)nc3sccc23)n[nH]1.

What is the InChIKey of 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one?

The InChIKey is IUIACOHZKVKZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8OS/c1-11-10-13(25-24-11)21-14-12-2-9-28-15(12)23-17(22-14)26-7-3-18(4-8-26)16(27)19-5-6-20-18/h2,9-10,20H,3-8H2,1H3,(H,19,27)(H2,21,22,23,24,25).

What are the key properties of 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one?

9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 398.50 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 175895030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).