5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile

C25H27N9OS — CID 58264148

About 5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile

5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58264148) has the molecular formula C25H27N9OS and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile
• PubChem CID: 58264148
• Molecular Formula: C25H27N9OS
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.21
• IUPAC Name: 5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile
• SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Cc3ccc(Cc4s[nH]c(=O)c4C#N)cc3)n2)n[nH]1
• InChI: InChI=1S/C25H27N9OS/c1-16-11-23(31-30-16)28-22-14-24(34-9-7-33(2)8-10-34)29-21(27-22)13-18-5-3-17(4-6-18)12-20-19(15-26)25(35)32-36-20/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,32,35)(H2,27,28,29,30,31)
• InChIKey: AYZCRMPMKVJGHH-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 129.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58264148) is 5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile.

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

The canonical SMILES for 5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Cc3ccc(Cc4s[nH]c(=O)c4C#N)cc3)n2)n[nH]1.

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

The InChIKey is AYZCRMPMKVJGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9OS/c1-16-11-23(31-30-16)28-22-14-24(34-9-7-33(2)8-10-34)29-21(27-22)13-18-5-3-17(4-6-18)12-20-19(15-26)25(35)32-36-20/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,32,35)(H2,27,28,29,30,31).

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

5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 501.62 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58264148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).