2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C26H23FN8OS2 — CID 58264122

About 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58264122) has the molecular formula C26H23FN8OS2 and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 58264122
• Molecular Formula: C26H23FN8OS2
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.14
• IUPAC Name: 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(CC(=O)c4cccnc4F)cc3)n2)CC1
• InChI: InChI=1S/C26H23FN8OS2/c1-34-9-11-35(12-10-34)23-14-22(31-25-30-16-19(15-28)38-25)32-26(33-23)37-18-6-4-17(5-7-18)13-21(36)20-3-2-8-29-24(20)27/h2-8,14,16H,9-13H2,1H3,(H,30,31,32,33)
• InChIKey: ZYNLGNPJEYDMKB-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 110.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 58264122) is 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Sc3ccc(CC(=O)c4cccnc4F)cc3)n2)CC1.

What is the InChIKey of 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is ZYNLGNPJEYDMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8OS2/c1-34-9-11-35(12-10-34)23-14-22(31-25-30-16-19(15-28)38-25)32-26(33-23)37-18-6-4-17(5-7-18)13-21(36)20-3-2-8-29-24(20)27/h2-8,14,16H,9-13H2,1H3,(H,30,31,32,33).

What are the key properties of 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 546.66 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58264122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).