N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide

C31H43N9O4S2 — CID 54575109

About N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide

N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide (PubChem CID 54575109) has the molecular formula C31H43N9O4S2 and a molecular weight of 669.88 g/mol. Its IUPAC name is N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide.

Molecular Properties

• Compound Name: N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide
• PubChem CID: 54575109
• Molecular Formula: C31H43N9O4S2
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.29
• IUPAC Name: N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide
• SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCN(CCCCCCCC(=O)NO)CC4)c3s2)CC1
• InChI: InChI=1S/C31H43N9O4S2/c1-46(43,44)40-18-14-38(15-19-40)22-23-20-27-29(45-23)31(34-30(33-27)24-8-7-9-26-25(24)21-32-35-26)39-16-12-37(13-17-39)11-6-4-2-3-5-10-28(41)36-42/h7-9,20-21,42H,2-6,10-19,22H2,1H3,(H,32,35)(H,36,41)
• InChIKey: DBHJAFBHTOBSDL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 150.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide?

The IUPAC name of N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide (CID 54575109) is N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide.

What is the SMILES notation for N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide?

The canonical SMILES for N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCN(CCCCCCCC(=O)NO)CC4)c3s2)CC1.

What is the InChIKey of N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide?

The InChIKey is DBHJAFBHTOBSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N9O4S2/c1-46(43,44)40-18-14-38(15-19-40)22-23-20-27-29(45-23)31(34-30(33-27)24-8-7-9-26-25(24)21-32-35-26)39-16-12-37(13-17-39)11-6-4-2-3-5-10-28(41)36-42/h7-9,20-21,42H,2-6,10-19,22H2,1H3,(H,32,35)(H,36,41).

What are the key properties of N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide?

N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide has a molecular weight of 669.88 g/mol, XLogP of 3.28, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide is sourced from PubChem (CID 54575109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).