2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine

C27H36F3N7O3S — CID 151752707

About 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine

2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine (PubChem CID 151752707) has the molecular formula C27H36F3N7O3S and a molecular weight of 595.69 g/mol. Its IUPAC name is 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine.

Molecular Properties

• Compound Name: 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine
• PubChem CID: 151752707
• Molecular Formula: C27H36F3N7O3S
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.26
• IUPAC Name: 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine
• SMILES: CC(C)S(=O)(=O)c1nn(C)cc1NC1=C(CC(F)(F)F)C=NC(N)(c2ccc(C3CCNCC3)cc2OC2CC2)N1
• InChI: InChI=1S/C27H36F3N7O3S/c1-16(2)41(38,39)25-22(15-37(3)36-25)34-24-19(13-26(28,29)30)14-33-27(31,35-24)21-7-4-18(17-8-10-32-11-9-17)12-23(21)40-20-5-6-20/h4,7,12,14-17,20,32,34-35H,5-6,8-11,13,31H2,1-3H3
• InChIKey: BWFOSPPHEWUQNS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 135.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine?

The IUPAC name of 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine (CID 151752707) is 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine.

What is the SMILES notation for 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine?

The canonical SMILES for 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine is CC(C)S(=O)(=O)c1nn(C)cc1NC1=C(CC(F)(F)F)C=NC(N)(c2ccc(C3CCNCC3)cc2OC2CC2)N1.

What is the InChIKey of 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine?

The InChIKey is BWFOSPPHEWUQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O3S/c1-16(2)41(38,39)25-22(15-37(3)36-25)34-24-19(13-26(28,29)30)14-33-27(31,35-24)21-7-4-18(17-8-10-32-11-9-17)12-23(21)40-20-5-6-20/h4,7,12,14-17,20,32,34-35H,5-6,8-11,13,31H2,1-3H3.

What are the key properties of 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine?

2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine has a molecular weight of 595.69 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyloxy-4-piperidin-4-ylphenyl)-6-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,6-diamine is sourced from PubChem (CID 151752707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).