2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-1H-pyrimidine-2,6-diamine

C27H39N7O3S — CID 150229065

About 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-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-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-1H-pyrimidine-2,6-diamine (PubChem CID 150229065) 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-methyl-3-(2-methylpropylsulfonyl)pyrazol-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-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-1H-pyrimidine-2,6-diamine
• PubChem CID: 150229065
• 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-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-1H-pyrimidine-2,6-diamine
• SMILES: Cc1cc(C2(N)N=CC=C(Nc3cn(C)nc3S(=O)(=O)CC(C)C)N2)c2c(c1C1CCNCC1)CC(C)O2
• InChI: InChI=1S/C27H39N7O3S/c1-16(2)15-38(35,36)26-22(14-34(5)33-26)31-23-8-11-30-27(28,32-23)21-12-17(3)24(19-6-9-29-10-7-19)20-13-18(4)37-25(20)21/h8,11-12,14,16,18-19,29,31-32H,6-7,9-10,13,15,28H2,1-5H3
• InChIKey: VGTZFSBEALCEEF-UHFFFAOYSA-N
• XLogP: 2.65
• 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	2.65
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-methyl-3-(2-methylpropylsulfonyl)pyrazol-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-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-1H-pyrimidine-2,6-diamine (CID 150229065) is 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-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-methyl-3-(2-methylpropylsulfonyl)pyrazol-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-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-1H-pyrimidine-2,6-diamine is Cc1cc(C2(N)N=CC=C(Nc3cn(C)nc3S(=O)(=O)CC(C)C)N2)c2c(c1C1CCNCC1)CC(C)O2.

What is the InChIKey of 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-1H-pyrimidine-2,6-diamine?

The InChIKey is VGTZFSBEALCEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3S/c1-16(2)15-38(35,36)26-22(14-34(5)33-26)31-23-8-11-30-27(28,32-23)21-12-17(3)24(19-6-9-29-10-7-19)20-13-18(4)37-25(20)21/h8,11-12,14,16,18-19,29,31-32H,6-7,9-10,13,15,28H2,1-5H3.

What are the key properties of 2-(2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-6-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-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-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-1H-pyrimidine-2,6-diamine has a molecular weight of 541.72 g/mol, XLogP of 2.65, 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-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-1H-pyrimidine-2,6-diamine is sourced from PubChem (CID 150229065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).