1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one

C32H43N7O5S2 — CID 148698093

About 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one

1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one (PubChem CID 148698093) has the molecular formula C32H43N7O5S2 and a molecular weight of 669.87 g/mol. Its IUPAC name is 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one.

Molecular Properties

• Compound Name: 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one
• PubChem CID: 148698093
• Molecular Formula: C32H43N7O5S2
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.28
• IUPAC Name: 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one
• SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5n[nH]c(CCCCCCCC(=O)CO)c45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C32H43N7O5S2/c1-46(42,43)39-14-12-37(13-15-39)21-24-20-28-30(45-24)32(38-16-18-44-19-17-38)34-31(33-28)25-9-7-11-27-29(25)26(35-36-27)10-6-4-2-3-5-8-23(41)22-40/h7,9,11,20,40H,2-6,8,10,12-19,21-22H2,1H3,(H,35,36)
• InChIKey: NUVCDAQVLBAYQZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 144.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one?

The IUPAC name of 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one (CID 148698093) is 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one.

What is the SMILES notation for 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one?

The canonical SMILES for 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5n[nH]c(CCCCCCCC(=O)CO)c45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one?

The InChIKey is NUVCDAQVLBAYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O5S2/c1-46(42,43)39-14-12-37(13-15-39)21-24-20-28-30(45-24)32(38-16-18-44-19-17-38)34-31(33-28)25-9-7-11-27-29(25)26(35-36-27)10-6-4-2-3-5-8-23(41)22-40/h7,9,11,20,40H,2-6,8,10,12-19,21-22H2,1H3,(H,35,36).

What are the key properties of 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one?

1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one has a molecular weight of 669.87 g/mol, XLogP of 3.59, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one is sourced from PubChem (CID 148698093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).