tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate

C25H25FN8O3S — CID 171347892

About tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate (PubChem CID 171347892) has the molecular formula C25H25FN8O3S and a molecular weight of 536.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
• PubChem CID: 171347892
• Molecular Formula: C25H25FN8O3S
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.18
• IUPAC Name: tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
• InChI: InChI=1S/C25H25FN8O3S/c1-25(2,3)37-24(36)34-8-6-33(7-9-34)21(35)16-11-27-22(28-12-16)32-23-29-13-17(26)20(31-23)15-4-5-19-18(10-15)30-14-38-19/h4-5,10-14H,6-9H2,1-3H3,(H,27,28,29,31,32)
• InChIKey: GOLYKWMUWHYJCR-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 126.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate (CID 171347892) is tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate?

The InChIKey is GOLYKWMUWHYJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O3S/c1-25(2,3)37-24(36)34-8-6-33(7-9-34)21(35)16-11-27-22(28-12-16)32-23-29-13-17(26)20(31-23)15-4-5-19-18(10-15)30-14-38-19/h4-5,10-14H,6-9H2,1-3H3,(H,27,28,29,31,32).

What are the key properties of tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 536.59 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 171347892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).