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

C29H38F3N7O3S — CID 139328018

About 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 139328018) has the molecular formula C29H38F3N7O3S and a molecular weight of 621.73 g/mol. Its IUPAC name is 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 139328018
• Molecular Formula: C29H38F3N7O3S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.27
• IUPAC Name: 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C)CC1)CC(C)O2
• InChI: InChI=1S/C29H38F3N7O3S/c1-16(2)15-43(40,41)27-23(14-39(6)37-27)34-26-21(29(30,31)32)13-33-28(36-26)35-22-11-17(3)24(19-7-9-38(5)10-8-19)20-12-18(4)42-25(20)22/h11,13-14,16,18-19H,7-10,12,15H2,1-6H3,(H2,33,34,35,36)
• InChIKey: NMOXHVPCMRZZAA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 139328018) is 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C)CC1)CC(C)O2.

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

The InChIKey is NMOXHVPCMRZZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O3S/c1-16(2)15-43(40,41)27-23(14-39(6)37-27)34-26-21(29(30,31)32)13-33-28(36-26)35-22-11-17(3)24(19-7-9-38(5)10-8-19)20-12-18(4)42-25(20)22/h11,13-14,16,18-19H,7-10,12,15H2,1-6H3,(H2,33,34,35,36).

What are the key properties of 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 621.73 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 139328018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).