3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide

C38H43F4N13O4S — CID 159039028

About 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide

3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide (PubChem CID 159039028) has the molecular formula C38H43F4N13O4S and a molecular weight of 853.91 g/mol. Its IUPAC name is 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide.

Molecular Properties

• Compound Name: 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide
• PubChem CID: 159039028
• Molecular Formula: C38H43F4N13O4S
• Molecular Weight: 853.91 g/mol
• Exact Mass: 853.32
• IUPAC Name: 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide
• SMILES: Cc1cc(C)n(-c2cc(NC(C)C(N)=O)nc(Nc3ccc(F)c(F)c3)n2)n1.Cc1cc(C)n(-c2cc(NC(C)C(N)=O)nc(S(C)(=O)=O)n2)c1.Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C18H19F2N7O.C14H19N5O3S.C6H5F2N/c1-9-6-10(2)27(26-9)16-8-15(22-11(3)17(21)28)24-18(25-16)23-12-4-5-13(19)14(20)7-12;1-8-5-9(2)19(7-8)12-6-11(16-10(3)13(15)20)17-14(18-12)23(4,21)22;7-5-2-1-4(9)3-6(5)8/h4-8,11H,1-3H3,(H2,21,28)(H2,22,23,24,25);5-7,10H,1-4H3,(H2,15,20)(H,16,17,18);1-3H,9H2
• InChIKey: JVUXQTDPKFIGCR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 256.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.91
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide?

The IUPAC name of 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide (CID 159039028) is 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide.

What is the SMILES notation for 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide?

The canonical SMILES for 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide is Cc1cc(C)n(-c2cc(NC(C)C(N)=O)nc(Nc3ccc(F)c(F)c3)n2)n1.Cc1cc(C)n(-c2cc(NC(C)C(N)=O)nc(S(C)(=O)=O)n2)c1.Nc1ccc(F)c(F)c1.

What is the InChIKey of 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide?

The InChIKey is JVUXQTDPKFIGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O.C14H19N5O3S.C6H5F2N/c1-9-6-10(2)27(26-9)16-8-15(22-11(3)17(21)28)24-18(25-16)23-12-4-5-13(19)14(20)7-12;1-8-5-9(2)19(7-8)12-6-11(16-10(3)13(15)20)17-14(18-12)23(4,21)22;7-5-2-1-4(9)3-6(5)8/h4-8,11H,1-3H3,(H2,21,28)(H2,22,23,24,25);5-7,10H,1-4H3,(H2,15,20)(H,16,17,18);1-3H,9H2.

What are the key properties of 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide?

3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide has a molecular weight of 853.91 g/mol, XLogP of 4.71, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoroaniline;2-[[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]propanamide;2-[[6-(2,4-dimethylpyrrol-1-yl)-2-methylsulfonylpyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 159039028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).