4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

C26H28F2N8OS — CID 87818166

About 4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 87818166) has the molecular formula C26H28F2N8OS and a molecular weight of 538.63 g/mol. Its IUPAC name is 4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
• PubChem CID: 87818166
• Molecular Formula: C26H28F2N8OS
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
• SMILES: CN(C)C(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(NCc5ccc(F)cc5F)nc4s3)c2)CC1
• InChI: InChI=1S/C26H28F2N8OS/c1-34(2)26(37)36-11-9-35(10-12-36)16-17-7-8-29-23(13-17)33-25-31-21-5-6-22(32-24(21)38-25)30-15-18-3-4-19(27)14-20(18)28/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,30,32)(H,29,31,33)
• InChIKey: LGEYCRMQWXULNN-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (CID 87818166) is 4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.

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

The canonical SMILES for 4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(NCc5ccc(F)cc5F)nc4s3)c2)CC1.

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

The InChIKey is LGEYCRMQWXULNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8OS/c1-34(2)26(37)36-11-9-35(10-12-36)16-17-7-8-29-23(13-17)33-25-31-21-5-6-22(32-24(21)38-25)30-15-18-3-4-19(27)14-20(18)28/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,30,32)(H,29,31,33).

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

4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 87818166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).