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

C28H33FN8O2S — CID 169073892

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

ethyl 4-[[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 169073892) has the molecular formula C28H33FN8O2S and a molecular weight of 564.69 g/mol. Its IUPAC name is ethyl 4-[[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 169073892
• Molecular Formula: C28H33FN8O2S
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.24
• IUPAC Name: ethyl 4-[[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(N(CC)CC)sc5c4)n3)nc2)CC1
• InChI: InChI=1S/C28H33FN8O2S/c1-4-36(5-2)27-32-22-9-8-20(15-23(22)40-27)25-21(29)17-31-26(34-25)33-24-10-7-19(16-30-24)18-35-11-13-37(14-12-35)28(38)39-6-3/h7-10,15-17H,4-6,11-14,18H2,1-3H3,(H,30,31,33,34)
• InChIKey: ARDHEWHWMBSDDO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 169073892) is ethyl 4-[[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(N(CC)CC)sc5c4)n3)nc2)CC1.

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

The InChIKey is ARDHEWHWMBSDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O2S/c1-4-36(5-2)27-32-22-9-8-20(15-23(22)40-27)25-21(29)17-31-26(34-25)33-24-10-7-19(16-30-24)18-35-11-13-37(14-12-35)28(38)39-6-3/h7-10,15-17H,4-6,11-14,18H2,1-3H3,(H,30,31,33,34).

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

ethyl 4-[[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).