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

C29H33FN8O2S — CID 169073891

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

ethyl 4-[[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 169073891) has the molecular formula C29H33FN8O2S and a molecular weight of 576.70 g/mol. Its IUPAC name is ethyl 4-[[6-[[4-[2-(cyclopentylamino)-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-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 169073891
• Molecular Formula: C29H33FN8O2S
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.24
• IUPAC Name: ethyl 4-[[6-[[4-[2-(cyclopentylamino)-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(NC6CCCC6)sc5c4)n3)nc2)CC1
• InChI: InChI=1S/C29H33FN8O2S/c1-2-40-29(39)38-13-11-37(12-14-38)18-19-7-10-25(31-16-19)35-27-32-17-22(30)26(36-27)20-8-9-23-24(15-20)41-28(34-23)33-21-5-3-4-6-21/h7-10,15-17,21H,2-6,11-14,18H2,1H3,(H,33,34)(H,31,32,35,36)
• InChIKey: NWLYHXPRUONCMU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[[4-[2-(cyclopentylamino)-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-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 169073891) is ethyl 4-[[6-[[4-[2-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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(NC6CCCC6)sc5c4)n3)nc2)CC1.

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

The InChIKey is NWLYHXPRUONCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2S/c1-2-40-29(39)38-13-11-37(12-14-38)18-19-7-10-25(31-16-19)35-27-32-17-22(30)26(36-27)20-8-9-23-24(15-20)41-28(34-23)33-21-5-3-4-6-21/h7-10,15-17,21H,2-6,11-14,18H2,1H3,(H,33,34)(H,31,32,35,36).

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

ethyl 4-[[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 169073891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).