2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C27H36FN7O3S — CID 118549537

About 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549537) has the molecular formula C27H36FN7O3S and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 118549537
• Molecular Formula: C27H36FN7O3S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.26
• IUPAC Name: 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
• InChI: InChI=1S/C27H36FN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32)
• InChIKey: INERIZRTIMJCKA-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549537) is 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1.

What is the InChIKey of 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is INERIZRTIMJCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O3S/c1-16(2)39(36,37)26-23(15-35(5)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)38-19-6-7-19)18-8-10-34(4)11-9-18/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32).

What are the key properties of 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 557.70 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-fluoro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).