tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

C26H28FN7O2S — CID 169073921

About tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 169073921) has the molecular formula C26H28FN7O2S and a molecular weight of 521.62 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 169073921
• Molecular Formula: C26H28FN7O2S
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.20
• IUPAC Name: tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
• InChI: InChI=1S/C26H28FN7O2S/c1-26(2,3)36-25(35)34-10-8-33(9-11-34)15-17-4-7-22(28-13-17)31-24-29-14-19(27)23(32-24)18-5-6-20-21(12-18)37-16-30-20/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,28,29,31,32)
• InChIKey: KTFCFKOULDVYHZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 169073921) is tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is KTFCFKOULDVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2S/c1-26(2,3)36-25(35)34-10-8-33(9-11-34)15-17-4-7-22(28-13-17)31-24-29-14-19(27)23(32-24)18-5-6-20-21(12-18)37-16-30-20/h4-7,12-14,16H,8-11,15H2,1-3H3,(H,28,29,31,32).

What are the key properties of tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).