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

C27H25FN8OS — CID 58264048

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

2-[[2-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58264048) has the molecular formula C27H25FN8OS and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-[[2-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 58264048
• Molecular Formula: C27H25FN8OS
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-[[2-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Cc3ccc(CC(=O)c4cnccc4F)cc3)n2)CC1
• InChI: InChI=1S/C27H25FN8OS/c1-35-8-10-36(11-9-35)26-14-25(34-27-31-16-20(15-29)38-27)32-24(33-26)13-19-4-2-18(3-5-19)12-23(37)21-17-30-7-6-22(21)28/h2-7,14,16-17H,8-13H2,1H3,(H,31,32,33,34)
• InChIKey: SLBZSBCWFMTKMV-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 110.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 58264048) is 2-[[2-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

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

The canonical SMILES for 2-[[2-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(Cc3ccc(CC(=O)c4cnccc4F)cc3)n2)CC1.

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

The InChIKey is SLBZSBCWFMTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8OS/c1-35-8-10-36(11-9-35)26-14-25(34-27-31-16-20(15-29)38-27)32-24(33-26)13-19-4-2-18(3-5-19)12-23(37)21-17-30-7-6-22(21)28/h2-7,14,16-17H,8-13H2,1H3,(H,31,32,33,34).

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

2-[[2-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 528.62 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[2-(4-fluoro-3-pyridinyl)-2-oxoethyl]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58264048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).