ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate

C26H27F2N7O2S — CID 87813175

About ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate

ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate (PubChem CID 87813175) has the molecular formula C26H27F2N7O2S and a molecular weight of 539.61 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate
• PubChem CID: 87813175
• Molecular Formula: C26H27F2N7O2S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.19
• IUPAC Name: ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(c2ccnc(Nc3nc4ccc(NCc5ccc(F)cc5F)nc4s3)c2)CC1
• InChI: InChI=1S/C26H27F2N7O2S/c1-2-37-24(36)16-34-9-11-35(12-10-34)19-7-8-29-23(14-19)33-26-31-21-5-6-22(32-25(21)38-26)30-15-17-3-4-18(27)13-20(17)28/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,30,32)(H,29,31,33)
• InChIKey: VAAHZDDOUSHCAH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate (CID 87813175) is ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ccnc(Nc3nc4ccc(NCc5ccc(F)cc5F)nc4s3)c2)CC1.

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

The InChIKey is VAAHZDDOUSHCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2S/c1-2-37-24(36)16-34-9-11-35(12-10-34)19-7-8-29-23(14-19)33-26-31-21-5-6-22(32-25(21)38-26)30-15-17-3-4-18(27)13-20(17)28/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,30,32)(H,29,31,33).

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

ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate has a molecular weight of 539.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate is sourced from PubChem (CID 87813175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).