7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide

C28H31FN6O2S — CID 141400520

About 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide

7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide (PubChem CID 141400520) has the molecular formula C28H31FN6O2S and a molecular weight of 534.66 g/mol. Its IUPAC name is 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide.

Molecular Properties

• Compound Name: 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide
• PubChem CID: 141400520
• Molecular Formula: C28H31FN6O2S
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.22
• IUPAC Name: 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide
• SMILES: Cc1csc2c1C(Nc1ccc3c(cnn3Cc3cccc(F)c3)c1)=NCN2CCCCCCC(=O)NO
• InChI: InChI=1S/C28H31FN6O2S/c1-19-17-38-28-26(19)27(30-18-34(28)12-5-3-2-4-9-25(36)33-37)32-23-10-11-24-21(14-23)15-31-35(24)16-20-7-6-8-22(29)13-20/h6-8,10-11,13-15,17,37H,2-5,9,12,16,18H2,1H3,(H,30,32)(H,33,36)
• InChIKey: HDJZGTXIRZVAEQ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 94.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide?

The IUPAC name of 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide (CID 141400520) is 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide.

What is the SMILES notation for 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide?

The canonical SMILES for 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide is Cc1csc2c1C(Nc1ccc3c(cnn3Cc3cccc(F)c3)c1)=NCN2CCCCCCC(=O)NO.

What is the InChIKey of 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide?

The InChIKey is HDJZGTXIRZVAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2S/c1-19-17-38-28-26(19)27(30-18-34(28)12-5-3-2-4-9-25(36)33-37)32-23-10-11-24-21(14-23)15-31-35(24)16-20-7-6-8-22(29)13-20/h6-8,10-11,13-15,17,37H,2-5,9,12,16,18H2,1H3,(H,30,32)(H,33,36).

What are the key properties of 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide?

7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide has a molecular weight of 534.66 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-2H-thieno[2,3-d]pyrimidin-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 141400520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).