N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide

C25H26F3N5OS — CID 134229971

About N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide

N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide (PubChem CID 134229971) has the molecular formula C25H26F3N5OS and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 134229971
• Molecular Formula: C25H26F3N5OS
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
• InChI: InChI=1S/C25H26F3N5OS/c1-2-21(34)31-18-5-3-17(4-6-18)13-32-9-7-24(14-32)8-10-33(15-24)22-20-11-19(12-25(26,27)28)35-23(20)30-16-29-22/h2-6,11,16H,1,7-10,12-15H2,(H,31,34)
• InChIKey: QZSCXKFSFZZQCB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide (CID 134229971) is N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.

What is the InChIKey of N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is QZSCXKFSFZZQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5OS/c1-2-21(34)31-18-5-3-17(4-6-18)13-32-9-7-24(14-32)8-10-33(15-24)22-20-11-19(12-25(26,27)28)35-23(20)30-16-29-22/h2-6,11,16H,1,7-10,12-15H2,(H,31,34).

What are the key properties of N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide?

N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 501.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 134229971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).