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

C29H32F2N6O4S — CID 71611885

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

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-(3-methylsulfonylpropoxy)-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71611885) has the molecular formula C29H32F2N6O4S and a molecular weight of 598.68 g/mol. Its IUPAC name is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-N-pyridin-4-ylpyrimidin-4-amine
• PubChem CID: 71611885
• Molecular Formula: C29H32F2N6O4S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.22
• IUPAC Name: 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-(3-methylsulfonylpropoxy)-N-pyridin-4-ylpyrimidin-4-amine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCS(C)(=O)=O)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C29H32F2N6O4S/c1-4-40-21-14-23(30)22(24(31)15-21)17-37-27(19-6-7-19)18(2)26(36-37)29-33-16-25(41-12-5-13-42(3,38)39)28(35-29)34-20-8-10-32-11-9-20/h8-11,14-16,19H,4-7,12-13,17H2,1-3H3,(H,32,33,34,35)
• InChIKey: GPDVOBPYLYWVNY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-N-pyridin-4-ylpyrimidin-4-amine (CID 71611885) is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCS(C)(=O)=O)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-(3-methylsulfonylpropoxy)-N-pyridin-4-ylpyrimidin-4-amine?

The InChIKey is GPDVOBPYLYWVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O4S/c1-4-40-21-14-23(30)22(24(31)15-21)17-37-27(19-6-7-19)18(2)26(36-37)29-33-16-25(41-12-5-13-42(3,38)39)28(35-29)34-20-8-10-32-11-9-20/h8-11,14-16,19H,4-7,12-13,17H2,1-3H3,(H,32,33,34,35).

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

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-(3-methylsulfonylpropoxy)-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 598.68 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3-methylsulfonylpropoxy)-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71611885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).