2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine

C28H26F2N10O — CID 86567950

About 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 86567950) has the molecular formula C28H26F2N10O and a molecular weight of 556.58 g/mol. Its IUPAC name is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
• PubChem CID: 86567950
• Molecular Formula: C28H26F2N10O
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncn4)cc(Nc4ccncn4)n3)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C28H26F2N10O/c1-3-41-18-10-20(29)19(21(30)11-18)13-40-27(17-4-5-17)16(2)26(39-40)28-37-24(35-22-6-8-31-14-33-22)12-25(38-28)36-23-7-9-32-15-34-23/h6-12,14-15,17H,3-5,13H2,1-2H3,(H2,31,32,33,34,35,36,37,38)
• InChIKey: BAEZJWMOARKZKN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 128.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine (CID 86567950) is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine.

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

The canonical SMILES for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncn4)cc(Nc4ccncn4)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]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine?

The InChIKey is BAEZJWMOARKZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N10O/c1-3-41-18-10-20(29)19(21(30)11-18)13-40-27(17-4-5-17)16(2)26(39-40)28-37-24(35-22-6-8-31-14-33-22)12-25(38-28)36-23-7-9-32-15-34-23/h6-12,14-15,17H,3-5,13H2,1-2H3,(H2,31,32,33,34,35,36,37,38).

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

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 556.58 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 86567950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).