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

C29H35FN8O2S — CID 169073914

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

tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 169073914) has the molecular formula C29H35FN8O2S and a molecular weight of 578.72 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 169073914
• Molecular Formula: C29H35FN8O2S
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.26
• IUPAC Name: tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
• InChI: InChI=1S/C29H35FN8O2S/c1-6-36(7-2)27-33-22-10-8-19(16-23(22)41-27)25-21(30)18-32-26(35-25)34-24-11-9-20(17-31-24)37-12-14-38(15-13-37)28(39)40-29(3,4)5/h8-11,16-18H,6-7,12-15H2,1-5H3,(H,31,32,34,35)
• InChIKey: MVSOCCKVJJXAJQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 169073914) is tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1.

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

The InChIKey is MVSOCCKVJJXAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2S/c1-6-36(7-2)27-33-22-10-8-19(16-23(22)41-27)25-21(30)18-32-26(35-25)34-24-11-9-20(17-31-24)37-12-14-38(15-13-37)28(39)40-29(3,4)5/h8-11,16-18H,6-7,12-15H2,1-5H3,(H,31,32,34,35).

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

tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 578.72 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).