4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide

C28H28FN7O3S — CID 141400553

About 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide

4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 141400553) has the molecular formula C28H28FN7O3S and a molecular weight of 561.64 g/mol. Its IUPAC name is 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 141400553
• Molecular Formula: C28H28FN7O3S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.20
• IUPAC Name: 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: O=C(CCCCCCNC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2s1)NO
• InChI: InChI=1S/C28H28FN7O3S/c29-20-7-5-6-18(12-20)16-36-23-10-9-21(13-19(23)15-33-36)34-26-22-14-24(40-28(22)32-17-31-26)27(38)30-11-4-2-1-3-8-25(37)35-39/h5-7,9-10,12-15,17,39H,1-4,8,11,16H2,(H,30,38)(H,35,37)(H,31,32,34)
• InChIKey: GPVULBBYRKLNLF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 134.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 141400553) is 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide is O=C(CCCCCCNC(=O)c1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2s1)NO.

What is the InChIKey of 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is GPVULBBYRKLNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3S/c29-20-7-5-6-18(12-20)16-36-23-10-9-21(13-19(23)15-33-36)34-26-22-14-24(40-28(22)32-17-31-26)27(38)30-11-4-2-1-3-8-25(37)35-39/h5-7,9-10,12-15,17,39H,1-4,8,11,16H2,(H,30,38)(H,35,37)(H,31,32,34).

What are the key properties of 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide?

4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 5.16, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 141400553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).