7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline

C49H58F2N12O5S — CID 163452936

About 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline

7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline (PubChem CID 163452936) has the molecular formula C49H58F2N12O5S and a molecular weight of 965.14 g/mol. Its IUPAC name is 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline.

Molecular Properties

• Compound Name: 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline
• PubChem CID: 163452936
• Molecular Formula: C49H58F2N12O5S
• Molecular Weight: 965.14 g/mol
• Exact Mass: 964.43
• IUPAC Name: 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCOCC4)c(F)c3)nc2n1C12CC(C1)C2.CN(C)C(=O)c1cc2cnc(S(C)=O)nc2n1C12CC(C1)C2.Nc1ccc(N2CCOCC2)c(F)c1
• InChI: InChI=1S/C24H27FN6O2.C15H18N4O2S.C10H13FN2O/c1-29(2)22(32)20-9-16-14-26-23(28-21(16)31(20)24-11-15(12-24)13-24)27-17-3-4-19(18(25)10-17)30-5-7-33-8-6-30;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;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h3-4,9-10,14-15H,5-8,11-13H2,1-2H3,(H,26,27,28);4,8-9H,5-7H2,1-3H3;1-2,7H,3-6,12H2
• InChIKey: BIBAHTWIGCEECG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 182.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.14
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline?

The IUPAC name of 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline (CID 163452936) is 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline.

What is the SMILES notation for 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline?

The canonical SMILES for 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCOCC4)c(F)c3)nc2n1C12CC(C1)C2.CN(C)C(=O)c1cc2cnc(S(C)=O)nc2n1C12CC(C1)C2.Nc1ccc(N2CCOCC2)c(F)c1.

What is the InChIKey of 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline?

The InChIKey is BIBAHTWIGCEECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2.C15H18N4O2S.C10H13FN2O/c1-29(2)22(32)20-9-16-14-26-23(28-21(16)31(20)24-11-15(12-24)13-24)27-17-3-4-19(18(25)10-17)30-5-7-33-8-6-30;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;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h3-4,9-10,14-15H,5-8,11-13H2,1-2H3,(H,26,27,28);4,8-9H,5-7H2,1-3H3;1-2,7H,3-6,12H2.

What are the key properties of 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline?

7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline has a molecular weight of 965.14 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-bicyclo[1.1.1]pentanyl)-N,N-dimethyl-2-methylsulfinylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-(1-bicyclo[1.1.1]pentanyl)-2-(3-fluoro-4-morpholin-4-ylanilino)-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;3-fluoro-4-morpholin-4-ylaniline is sourced from PubChem (CID 163452936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).