N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine

C26H29F2N7O3S — CID 118056832

About N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine

N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine (PubChem CID 118056832) has the molecular formula C26H29F2N7O3S and a molecular weight of 557.63 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine
• PubChem CID: 118056832
• Molecular Formula: C26H29F2N7O3S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.20
• IUPAC Name: N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3cc(Nc4ccncn4)n(CCS(C)(=O)=O)n3)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C26H29F2N7O3S/c1-4-38-18-11-20(27)19(21(28)12-18)14-35-26(17-5-6-17)16(2)25(33-35)22-13-24(31-23-7-8-29-15-30-23)34(32-22)9-10-39(3,36)37/h7-8,11-13,15,17H,4-6,9-10,14H2,1-3H3,(H,29,30,31)
• InChIKey: IKRGXLLZFHPYNE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 116.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine?

The IUPAC name of N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine (CID 118056832) is N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine.

What is the SMILES notation for N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine?

The canonical SMILES for N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3cc(Nc4ccncn4)n(CCS(C)(=O)=O)n3)c(C)c2C2CC2)c(F)c1.

What is the InChIKey of N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine?

The InChIKey is IKRGXLLZFHPYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O3S/c1-4-38-18-11-20(27)19(21(28)12-18)14-35-26(17-5-6-17)16(2)25(33-35)22-13-24(31-23-7-8-29-15-30-23)34(32-22)9-10-39(3,36)37/h7-8,11-13,15,17H,4-6,9-10,14H2,1-3H3,(H,29,30,31).

What are the key properties of N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine?

N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 557.63 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-1-(2-methylsulfonylethyl)pyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 118056832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).