N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide

C30H41N9O5S2 — CID 59474311

About N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide

N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide (PubChem CID 59474311) has the molecular formula C30H41N9O5S2 and a molecular weight of 671.85 g/mol. Its IUPAC name is N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide.

Molecular Properties

• Compound Name: N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide
• PubChem CID: 59474311
• Molecular Formula: C30H41N9O5S2
• Molecular Weight: 671.85 g/mol
• Exact Mass: 671.27
• IUPAC Name: N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide
• SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]nc(NCCCCCCC(=O)NO)c45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C30H41N9O5S2/c1-46(42,43)39-13-11-37(12-14-39)20-21-19-24-27(45-21)30(38-15-17-44-18-16-38)33-28(32-24)22-7-6-8-23-26(22)29(35-34-23)31-10-5-3-2-4-9-25(40)36-41/h6-8,19,41H,2-5,9-18,20H2,1H3,(H,36,40)(H2,31,34,35)
• InChIKey: SRVHAGLIUCLZIS-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 168.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.85
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide?

The IUPAC name of N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide (CID 59474311) is N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide.

What is the SMILES notation for N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide?

The canonical SMILES for N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]nc(NCCCCCCC(=O)NO)c45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide?

The InChIKey is SRVHAGLIUCLZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O5S2/c1-46(42,43)39-13-11-37(12-14-39)20-21-19-24-27(45-21)30(38-15-17-44-18-16-38)33-28(32-24)22-7-6-8-23-26(22)29(35-34-23)31-10-5-3-2-4-9-25(40)36-41/h6-8,19,41H,2-5,9-18,20H2,1H3,(H,36,40)(H2,31,34,35).

What are the key properties of N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide?

N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide has a molecular weight of 671.85 g/mol, XLogP of 3.02, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide is sourced from PubChem (CID 59474311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).