7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

C56H68F2N14O5S — CID 163594148

About 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 163594148) has the molecular formula C56H68F2N14O5S and a molecular weight of 1087.32 g/mol. Its IUPAC name is 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 163594148
• Molecular Formula: C56H68F2N14O5S
• Molecular Weight: 1087.32 g/mol
• Exact Mass: 1086.52
• IUPAC Name: 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(N)cc1F)C2.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CNC5)C4)c(F)c3)nc2n1C12CC(C1)C2.CN(C)C(=O)c1cc2cnc(S(C)=O)nc2n1C12CC(C1)C2
• InChI: InChI=1S/C25H28FN7O.C16H22FN3O2.C15H18N4O2S/c1-31(2)22(34)20-5-16-10-28-23(30-21(16)33(20)25-7-15(8-25)9-25)29-17-3-4-19(18(26)6-17)32-13-24(14-32)11-27-12-24;1-15(2,3)22-14(21)20-9-16(10-20)7-19(8-16)13-5-4-11(18)6-12(13)17;1-18(2)13(20)11-4-10-8-16-14(22(3)21)17-12(10)19(11)15-5-9(6-15)7-15/h3-6,10,15,27H,7-9,11-14H2,1-2H3,(H,28,29,30);4-6H,7-10,18H2,1-3H3;4,8-9H,5-7H2,1-3H3
• InChIKey: GRYXHJHZBLJNKK-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 205.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.32
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 163594148) is 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(N)cc1F)C2.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CNC5)C4)c(F)c3)nc2n1C12CC(C1)C2.CN(C)C(=O)c1cc2cnc(S(C)=O)nc2n1C12CC(C1)C2.

What is the InChIKey of 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is GRYXHJHZBLJNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O.C16H22FN3O2.C15H18N4O2S/c1-31(2)22(34)20-5-16-10-28-23(30-21(16)33(20)25-7-15(8-25)9-25)29-17-3-4-19(18(26)6-17)32-13-24(14-32)11-27-12-24;1-15(2,3)22-14(21)20-9-16(10-20)7-19(8-16)13-5-4-11(18)6-12(13)17;1-18(2)13(20)11-4-10-8-16-14(22(3)21)17-12(10)19(11)15-5-9(6-15)7-15/h3-6,10,15,27H,7-9,11-14H2,1-2H3,(H,28,29,30);4-6H,7-10,18H2,1-3H3;4,8-9H,5-7H2,1-3H3.

What are the key properties of 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?

7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 1087.32 g/mol, XLogP of 6.78, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-bicyclo[1.1.1]pentanyl)-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-3-fluoroanilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl 6-(4-amino-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 163594148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).