2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C23H30N8OS3 — CID 58263893

About 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58263893) has the molecular formula C23H30N8OS3 and a molecular weight of 530.75 g/mol. Its IUPAC name is 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 58263893
• Molecular Formula: C23H30N8OS3
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(CC3CCN(C(=O)C4CCSS4)CC3)n2)CC1
• InChI: InChI=1S/C23H30N8OS3/c1-29-7-9-30(10-8-29)21-13-20(28-23-25-15-17(14-24)34-23)26-19(27-21)12-16-2-5-31(6-3-16)22(32)18-4-11-33-35-18/h13,15-16,18H,2-12H2,1H3,(H,25,26,27,28)
• InChIKey: SNOQMVFSUANMOT-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 101.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 58263893) is 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is CN1CCN(c2cc(Nc3ncc(C#N)s3)nc(CC3CCN(C(=O)C4CCSS4)CC3)n2)CC1.

What is the InChIKey of 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is SNOQMVFSUANMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8OS3/c1-29-7-9-30(10-8-29)21-13-20(28-23-25-15-17(14-24)34-23)26-19(27-21)12-16-2-5-31(6-3-16)22(32)18-4-11-33-35-18/h13,15-16,18H,2-12H2,1H3,(H,25,26,27,28).

What are the key properties of 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?

2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 530.75 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(dithiolane-3-carbonyl)piperidin-4-yl]methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58263893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).