1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone

C25H25F2N7OS — CID 87813453

About 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone

1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone (PubChem CID 87813453) has the molecular formula C25H25F2N7OS and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 87813453
• Molecular Formula: C25H25F2N7OS
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.18
• IUPAC Name: 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(Cc2ccc(Nc3nc4ccc(NCc5ccc(F)cc5F)nc4s3)nc2)CC1
• InChI: InChI=1S/C25H25F2N7OS/c1-16(35)34-10-8-33(9-11-34)15-17-2-6-23(28-13-17)32-25-30-21-5-7-22(31-24(21)36-25)29-14-18-3-4-19(26)12-20(18)27/h2-7,12-13H,8-11,14-15H2,1H3,(H,29,31)(H,28,30,32)
• InChIKey: RYZLSBVYQUSLCB-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone (CID 87813453) is 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(Nc3nc4ccc(NCc5ccc(F)cc5F)nc4s3)nc2)CC1.

What is the InChIKey of 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is RYZLSBVYQUSLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7OS/c1-16(35)34-10-8-33(9-11-34)15-17-2-6-23(28-13-17)32-25-30-21-5-7-22(31-24(21)36-25)29-14-18-3-4-19(26)12-20(18)27/h2-7,12-13H,8-11,14-15H2,1H3,(H,29,31)(H,28,30,32).

What are the key properties of 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?

1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 509.59 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 87813453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).