ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate

C28H30FN7O3S — CID 87812854

About ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate

ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate (PubChem CID 87812854) has the molecular formula C28H30FN7O3S and a molecular weight of 563.66 g/mol. Its IUPAC name is ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate
• PubChem CID: 87812854
• Molecular Formula: C28H30FN7O3S
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.21
• IUPAC Name: ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate
• SMILES: CCOC(=O)c1cc(N(C)c2ccc3nc(Nc4cc(CN5CCN(C(C)=O)CC5)ccn4)sc3n2)ccc1F
• InChI: InChI=1S/C28H30FN7O3S/c1-4-39-27(38)21-16-20(5-6-22(21)29)34(3)25-8-7-23-26(33-25)40-28(31-23)32-24-15-19(9-10-30-24)17-35-11-13-36(14-12-35)18(2)37/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,30,31,32)
• InChIKey: KHNPZDCENMWAMO-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate?

The IUPAC name of ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate (CID 87812854) is ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate.

What is the SMILES notation for ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate?

The canonical SMILES for ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate is CCOC(=O)c1cc(N(C)c2ccc3nc(Nc4cc(CN5CCN(C(C)=O)CC5)ccn4)sc3n2)ccc1F.

What is the InChIKey of ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate?

The InChIKey is KHNPZDCENMWAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3S/c1-4-39-27(38)21-16-20(5-6-22(21)29)34(3)25-8-7-23-26(33-25)40-28(31-23)32-24-15-19(9-10-30-24)17-35-11-13-36(14-12-35)18(2)37/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,30,31,32).

What are the key properties of ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate?

ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate has a molecular weight of 563.66 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-methylamino]-2-fluorobenzoate is sourced from PubChem (CID 87812854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).