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

C26H29FN8O2S — CID 169073854

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

ethyl 4-[[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 169073854) has the molecular formula C26H29FN8O2S and a molecular weight of 536.64 g/mol. Its IUPAC name is ethyl 4-[[6-[[4-[2-(dimethylamino)-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-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 169073854
• Molecular Formula: C26H29FN8O2S
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.21
• IUPAC Name: ethyl 4-[[6-[[4-[2-(dimethylamino)-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(C)C)sc5c4)n3)nc2)CC1
• InChI: InChI=1S/C26H29FN8O2S/c1-4-37-26(36)35-11-9-34(10-12-35)16-17-5-8-22(28-14-17)31-24-29-15-19(27)23(32-24)18-6-7-20-21(13-18)38-25(30-20)33(2)3/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,28,29,31,32)
• InChIKey: CQRJFCYNOPLJPG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[[4-[2-(dimethylamino)-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-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 169073854) is ethyl 4-[[6-[[4-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(C)C)sc5c4)n3)nc2)CC1.

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

The InChIKey is CQRJFCYNOPLJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2S/c1-4-37-26(36)35-11-9-34(10-12-35)16-17-5-8-22(28-14-17)31-24-29-15-19(27)23(32-24)18-6-7-20-21(13-18)38-25(30-20)33(2)3/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,28,29,31,32).

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

ethyl 4-[[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 536.64 g/mol, XLogP of 4.37, 7 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-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).