2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide

C23H24ClF2N7O2S — CID 167166281

About 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide

2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide (PubChem CID 167166281) has the molecular formula C23H24ClF2N7O2S and a molecular weight of 536.01 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide
• PubChem CID: 167166281
• Molecular Formula: C23H24ClF2N7O2S
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.14
• IUPAC Name: 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(Nc3ncc(Cl)c(Nc4sccc4C(N)=O)n3)c(OC(F)F)c2)C[C@]12CN2C
• InChI: InChI=1S/C23H24ClF2N7O2S/c1-12-9-33(11-23(12)10-32(23)2)13-3-4-16(17(7-13)35-21(25)26)29-22-28-8-15(24)19(31-22)30-20-14(18(27)34)5-6-36-20/h3-8,12,21H,9-11H2,1-2H3,(H2,27,34)(H2,28,29,30,31)/t12-,23-,32?/m1/s1
• InChIKey: QKJNYXGBUZNNFU-JYAZFQOESA-N
• XLogP: 4.52
• TPSA: 108.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide?

The IUPAC name of 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide (CID 167166281) is 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide?

The canonical SMILES for 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide is C[C@@H]1CN(c2ccc(Nc3ncc(Cl)c(Nc4sccc4C(N)=O)n3)c(OC(F)F)c2)C[C@]12CN2C.

What is the InChIKey of 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide?

The InChIKey is QKJNYXGBUZNNFU-JYAZFQOESA-N. The full InChI is InChI=1S/C23H24ClF2N7O2S/c1-12-9-33(11-23(12)10-32(23)2)13-3-4-16(17(7-13)35-21(25)26)29-22-28-8-15(24)19(31-22)30-20-14(18(27)34)5-6-36-20/h3-8,12,21H,9-11H2,1-2H3,(H2,27,34)(H2,28,29,30,31)/t12-,23-,32?/m1/s1.

What are the key properties of 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide?

2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide has a molecular weight of 536.01 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 167166281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).