2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine

C27H39N7O3S — CID 150179827

About 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine

2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine (PubChem CID 150179827) has the molecular formula C27H39N7O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine.

Molecular Properties

• Compound Name: 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine
• PubChem CID: 150179827
• Molecular Formula: C27H39N7O3S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.28
• IUPAC Name: 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine
• SMILES: CCn1cc(NC2=CC=NC(N)(c3cc(C)c(C4CCNCC4)c4c3OC(C)C4)N2)c(S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C27H39N7O3S/c1-6-34-15-22(26(33-34)38(35,36)16(2)3)31-23-9-12-30-27(28,32-23)21-13-17(4)24(19-7-10-29-11-8-19)20-14-18(5)37-25(20)21/h9,12-13,15-16,18-19,29,31-32H,6-8,10-11,14,28H2,1-5H3
• InChIKey: WPGRXIZHEMZIOB-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 135.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?

The IUPAC name of 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine (CID 150179827) is 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine.

What is the SMILES notation for 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?

The canonical SMILES for 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine is CCn1cc(NC2=CC=NC(N)(c3cc(C)c(C4CCNCC4)c4c3OC(C)C4)N2)c(S(=O)(=O)C(C)C)n1.

What is the InChIKey of 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?

The InChIKey is WPGRXIZHEMZIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3S/c1-6-34-15-22(26(33-34)38(35,36)16(2)3)31-23-9-12-30-27(28,32-23)21-13-17(4)24(19-7-10-29-11-8-19)20-14-18(5)37-25(20)21/h9,12-13,15-16,18-19,29,31-32H,6-8,10-11,14,28H2,1-5H3.

What are the key properties of 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine?

2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine has a molecular weight of 541.72 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-(1-ethyl-3-propan-2-ylsulfonylpyrazol-4-yl)-1H-pyrimidine-2,6-diamine is sourced from PubChem (CID 150179827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).