5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile

C22H24N10OS3 — CID 58263456

About 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile

5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58263456) has the molecular formula C22H24N10OS3 and a molecular weight of 540.70 g/mol. Its IUPAC name is 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile
• PubChem CID: 58263456
• Molecular Formula: C22H24N10OS3
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.13
• IUPAC Name: 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile
• SMILES: CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(SC3CCN(c4s[nH]c(=O)c4C#N)CC3)n2)CC1
• InChI: InChI=1S/C22H24N10OS3/c1-30-6-8-31(9-7-30)18-10-17(26-21-25-13-15(11-23)35-21)27-22(28-18)34-14-2-4-32(5-3-14)20-16(12-24)19(33)29-36-20/h10,13-14H,2-9H2,1H3,(H,29,33)(H,25,26,27,28)
• InChIKey: PLEGQHXPIIYHJB-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 140.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile?

The IUPAC name of 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58263456) is 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile.

What is the SMILES notation for 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile?

The canonical SMILES for 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile is CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(SC3CCN(c4s[nH]c(=O)c4C#N)CC3)n2)CC1.

What is the InChIKey of 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile?

The InChIKey is PLEGQHXPIIYHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10OS3/c1-30-6-8-31(9-7-30)18-10-17(26-21-25-13-15(11-23)35-21)27-22(28-18)34-14-2-4-32(5-3-14)20-16(12-24)19(33)29-36-20/h10,13-14H,2-9H2,1H3,(H,29,33)(H,25,26,27,28).

What are the key properties of 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile?

5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 540.70 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[(5-cyano-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58263456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).