2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine

C28H30F2N6O3S — CID 71612025

About 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71612025) has the molecular formula C28H30F2N6O3S and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine
• PubChem CID: 71612025
• Molecular Formula: C28H30F2N6O3S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.21
• IUPAC Name: 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(S(=O)(=O)C(C)C)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C28H30F2N6O3S/c1-5-39-20-12-22(29)21(23(30)13-20)15-36-26(18-6-7-18)17(4)25(35-36)28-32-14-24(40(37,38)16(2)3)27(34-28)33-19-8-10-31-11-9-19/h8-14,16,18H,5-7,15H2,1-4H3,(H,31,32,33,34)
• InChIKey: VGSBXJWRRHWMDQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine?

The IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine (CID 71612025) is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine.

What is the SMILES notation for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine?

The canonical SMILES for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(S(=O)(=O)C(C)C)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1.

What is the InChIKey of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine?

The InChIKey is VGSBXJWRRHWMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3S/c1-5-39-20-12-22(29)21(23(30)13-20)15-36-26(18-6-7-18)17(4)25(35-36)28-32-14-24(40(37,38)16(2)3)27(34-28)33-19-8-10-31-11-9-19/h8-14,16,18H,5-7,15H2,1-4H3,(H,31,32,33,34).

What are the key properties of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine?

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 568.65 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-propan-2-ylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71612025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).