N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C29H37FN8O2S2 — CID 172569915

About N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569915) has the molecular formula C29H37FN8O2S2 and a molecular weight of 612.80 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172569915
• Molecular Formula: C29H37FN8O2S2
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.25
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(CC4CCNCC4)c3)n2)c1F
• InChI: InChI=1S/C29H37FN8O2S2/c1-5-15-42(39,40)37-22-8-6-7-21(24(22)30)25-26(41-27(36-25)29(2,3)4)23-11-14-32-28(35-23)34-20-16-33-38(18-20)17-19-9-12-31-13-10-19/h6-8,11,14,16,18-19,31,37H,5,9-10,12-13,15,17H2,1-4H3,(H,32,34,35)
• InChIKey: ZYQKFZNUUDBOQQ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569915) is N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cnn(CC4CCNCC4)c3)n2)c1F.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is ZYQKFZNUUDBOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O2S2/c1-5-15-42(39,40)37-22-8-6-7-21(24(22)30)25-26(41-27(36-25)29(2,3)4)23-11-14-32-28(35-23)34-20-16-33-38(18-20)17-19-9-12-31-13-10-19/h6-8,11,14,16,18-19,31,37H,5,9-10,12-13,15,17H2,1-4H3,(H,32,34,35).

What are the key properties of N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 612.80 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).