4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide

C35H43F2N15O4S — CID 159244450

About 4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide

4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 159244450) has the molecular formula C35H43F2N15O4S and a molecular weight of 807.89 g/mol. Its IUPAC name is 4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide
• PubChem CID: 159244450
• Molecular Formula: C35H43F2N15O4S
• Molecular Weight: 807.89 g/mol
• Exact Mass: 807.33
• IUPAC Name: 4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide
• SMILES: Cc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(Nc3ccc(F)c(F)c3)n2)n1.Cc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(S(C)(=O)=O)n2)n1
• InChI: InChI=1S/C20H22F2N8O.C15H21N7O3S/c1-11-7-12(2)30(28-11)18-9-17(29-6-5-24-16(10-29)19(23)31)26-20(27-18)25-13-3-4-14(21)15(22)8-13;1-9-6-10(2)22(20-9)13-7-12(18-15(19-13)26(3,24)25)21-5-4-17-11(8-21)14(16)23/h3-4,7-9,16,24H,5-6,10H2,1-2H3,(H2,23,31)(H,25,26,27);6-7,11,17H,4-5,8H2,1-3H3,(H2,16,23)
• InChIKey: KUMVUWAAEAUZHX-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 250.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.89
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide (CID 159244450) is 4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide.

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

The canonical SMILES for 4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide is Cc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(Nc3ccc(F)c(F)c3)n2)n1.Cc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(S(C)(=O)=O)n2)n1.

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

The InChIKey is KUMVUWAAEAUZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N8O.C15H21N7O3S/c1-11-7-12(2)30(28-11)18-9-17(29-6-5-24-16(10-29)19(23)31)26-20(27-18)25-13-3-4-14(21)15(22)8-13;1-9-6-10(2)22(20-9)13-7-12(18-15(19-13)26(3,24)25)21-5-4-17-11(8-21)14(16)23/h3-4,7-9,16,24H,5-6,10H2,1-2H3,(H2,23,31)(H,25,26,27);6-7,11,17H,4-5,8H2,1-3H3,(H2,16,23).

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

4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 807.89 g/mol, XLogP of 0.51, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,4-difluoroanilino)-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide;4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylsulfonylpyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 159244450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).