4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide

C40H43ClF4N14O4 — CID 158437513

About 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide

4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide (PubChem CID 158437513) has the molecular formula C40H43ClF4N14O4 and a molecular weight of 895.32 g/mol. Its IUPAC name is 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide
• PubChem CID: 158437513
• Molecular Formula: C40H43ClF4N14O4
• Molecular Weight: 895.32 g/mol
• Exact Mass: 894.32
• IUPAC Name: 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide
• SMILES: Cc1cc(C)n(-c2nc(Cl)cc(N3CCOC(C(N)=O)C3)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(N3CCOC(C(N)=O)C3)n2)n1.Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C20H21F2N7O2.C14H17ClN6O2.C6H5F2N/c1-11-7-12(2)29(27-11)20-25-17(24-13-3-4-14(21)15(22)8-13)9-18(26-20)28-5-6-31-16(10-28)19(23)30;1-8-5-9(2)21(19-8)14-17-11(15)6-12(18-14)20-3-4-23-10(7-20)13(16)22;7-5-2-1-4(9)3-6(5)8/h3-4,7-9,16H,5-6,10H2,1-2H3,(H2,23,30)(H,24,25,26);5-6,10H,3-4,7H2,1-2H3,(H2,16,22);1-3H,9H2
• InChIKey: HCKKIIACCKCEKP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 236.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.32
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide?

The IUPAC name of 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide (CID 158437513) is 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide.

What is the SMILES notation for 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide?

The canonical SMILES for 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide is Cc1cc(C)n(-c2nc(Cl)cc(N3CCOC(C(N)=O)C3)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(N3CCOC(C(N)=O)C3)n2)n1.Nc1ccc(F)c(F)c1.

What is the InChIKey of 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide?

The InChIKey is HCKKIIACCKCEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O2.C14H17ClN6O2.C6H5F2N/c1-11-7-12(2)29(27-11)20-25-17(24-13-3-4-14(21)15(22)8-13)9-18(26-20)28-5-6-31-16(10-28)19(23)30;1-8-5-9(2)21(19-8)14-17-11(15)6-12(18-14)20-3-4-23-10(7-20)13(16)22;7-5-2-1-4(9)3-6(5)8/h3-4,7-9,16H,5-6,10H2,1-2H3,(H2,23,30)(H,24,25,26);5-6,10H,3-4,7H2,1-2H3,(H2,16,22);1-3H,9H2.

What are the key properties of 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide?

4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide has a molecular weight of 895.32 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide;3,4-difluoroaniline;4-[6-(3,4-difluoroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholine-2-carboxamide is sourced from PubChem (CID 158437513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).