N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide

C28H37N9O4S2 — CID 59474334

About N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide

N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide (PubChem CID 59474334) has the molecular formula C28H37N9O4S2 and a molecular weight of 627.80 g/mol. Its IUPAC name is N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide.

Molecular Properties

• Compound Name: N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide
• PubChem CID: 59474334
• Molecular Formula: C28H37N9O4S2
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.24
• IUPAC Name: N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide
• SMILES: CSOON1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCN(CCCCC(=O)NO)CC4)c3s2)CC1
• InChI: InChI=1S/C28H37N9O4S2/c1-42-41-40-37-15-11-35(12-16-37)19-20-17-24-26(43-20)28(31-27(30-24)21-5-4-6-23-22(21)18-29-32-23)36-13-9-34(10-14-36)8-3-2-7-25(38)33-39/h4-6,17-18,39H,2-3,7-16,19H2,1H3,(H,29,32)(H,33,38)
• InChIKey: IVDXDPRGBVXQJR-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 135.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide?

The IUPAC name of N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide (CID 59474334) is N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide.

What is the SMILES notation for N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide?

The canonical SMILES for N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide is CSOON1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCN(CCCCC(=O)NO)CC4)c3s2)CC1.

What is the InChIKey of N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide?

The InChIKey is IVDXDPRGBVXQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O4S2/c1-42-41-40-37-15-11-35(12-16-37)19-20-17-24-26(43-20)28(31-27(30-24)21-5-4-6-23-22(21)18-29-32-23)36-13-9-34(10-14-36)8-3-2-7-25(38)33-39/h4-6,17-18,39H,2-3,7-16,19H2,1H3,(H,29,32)(H,33,38).

What are the key properties of N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide?

N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide has a molecular weight of 627.80 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfanylperoxypiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanamide is sourced from PubChem (CID 59474334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).