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

C26H29FN8OS — CID 24772621

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

4-[[2-[[5-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 24772621) has the molecular formula C26H29FN8OS and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-[[2-[[5-(4-fluoro-N-methylanilino)-[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-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
• PubChem CID: 24772621
• Molecular Formula: C26H29FN8OS
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4-[[2-[[5-(4-fluoro-N-methylanilino)-[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(N(C)c5ccc(F)cc5)nc4s3)c2)CC1
• InChI: InChI=1S/C26H29FN8OS/c1-32(2)26(36)35-14-12-34(13-15-35)17-18-10-11-28-22(16-18)30-25-29-21-8-9-23(31-24(21)37-25)33(3)20-6-4-19(27)5-7-20/h4-11,16H,12-15,17H2,1-3H3,(H,28,29,30)
• InChIKey: QSMQSFYCPQQDRF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(4-fluoro-N-methylanilino)-[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-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (CID 24772621) is 4-[[2-[[5-(4-fluoro-N-methylanilino)-[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-(4-fluoro-N-methylanilino)-[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-(4-fluoro-N-methylanilino)-[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(N(C)c5ccc(F)cc5)nc4s3)c2)CC1.

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

The InChIKey is QSMQSFYCPQQDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8OS/c1-32(2)26(36)35-14-12-34(13-15-35)17-18-10-11-28-22(16-18)30-25-29-21-8-9-23(31-24(21)37-25)33(3)20-6-4-19(27)5-7-20/h4-11,16H,12-15,17H2,1-3H3,(H,28,29,30).

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

4-[[2-[[5-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 24772621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).