4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C28H28FN11O2S — CID 168863537

About 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 168863537) has the molecular formula C28H28FN11O2S and a molecular weight of 601.67 g/mol. Its IUPAC name is 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 168863537
• Molecular Formula: C28H28FN11O2S
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.21
• IUPAC Name: 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: Cc1cc(Nc2nc(N3CCC4(CC3)NC(=O)CN(C(C)c3ccc(-n5cc(F)cn5)nc3)C4=O)nc3sccc23)n[nH]1
• InChI: InChI=1S/C28H28FN11O2S/c1-16-11-21(37-36-16)32-24-20-5-10-43-25(20)34-27(33-24)38-8-6-28(7-9-38)26(42)39(15-23(41)35-28)17(2)18-3-4-22(30-12-18)40-14-19(29)13-31-40/h3-5,10-14,17H,6-9,15H2,1-2H3,(H,35,41)(H2,32,33,34,36,37)
• InChIKey: UFIJHQXCXRRGNI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The IUPAC name of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 168863537) is 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

What is the SMILES notation for 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is Cc1cc(Nc2nc(N3CCC4(CC3)NC(=O)CN(C(C)c3ccc(-n5cc(F)cn5)nc3)C4=O)nc3sccc23)n[nH]1.

What is the InChIKey of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is UFIJHQXCXRRGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN11O2S/c1-16-11-21(37-36-16)32-24-20-5-10-43-25(20)34-27(33-24)38-8-6-28(7-9-38)26(42)39(15-23(41)35-28)17(2)18-3-4-22(30-12-18)40-14-19(29)13-31-40/h3-5,10-14,17H,6-9,15H2,1-2H3,(H,35,41)(H2,32,33,34,36,37).

What are the key properties of 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 601.67 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 168863537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).