N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide

C24H28F3N7OS — CID 167343640

About N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide

N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide (PubChem CID 167343640) has the molecular formula C24H28F3N7OS and a molecular weight of 519.60 g/mol. Its IUPAC name is N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide
• PubChem CID: 167343640
• Molecular Formula: C24H28F3N7OS
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide
• SMILES: NCCCNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)nc1
• InChI: InChI=1S/C24H28F3N7OS/c25-24(26,27)11-17-8-18-20(31-14-32-22(18)36-17)34-7-4-23(13-34)9-16(10-23)33-19-3-2-15(12-30-19)21(35)29-6-1-5-28/h2-3,8,12,14,16H,1,4-7,9-11,13,28H2,(H,29,35)(H,30,33)
• InChIKey: QDGVSCWQWLHDHY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide?

The IUPAC name of N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide (CID 167343640) is N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide is NCCCNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)nc1.

What is the InChIKey of N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide?

The InChIKey is QDGVSCWQWLHDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7OS/c25-24(26,27)11-17-8-18-20(31-14-32-22(18)36-17)34-7-4-23(13-34)9-16(10-23)33-19-3-2-15(12-30-19)21(35)29-6-1-5-28/h2-3,8,12,14,16H,1,4-7,9-11,13,28H2,(H,29,35)(H,30,33).

What are the key properties of N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide?

N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 167343640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).