2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine

C34H35F2N9O2 — CID 86567957

About 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 86567957) has the molecular formula C34H35F2N9O2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
• PubChem CID: 86567957
• Molecular Formula: C34H35F2N9O2
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.29
• IUPAC Name: 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(N4CCOCC4)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C34H35F2N9O2/c1-3-47-25-18-27(35)26(28(36)19-25)20-45-30(22-4-5-22)21(2)29(43-45)32-41-33(39-23-6-10-37-11-7-23)31(44-14-16-46-17-15-44)34(42-32)40-24-8-12-38-13-9-24/h6-13,18-19,22H,3-5,14-17,20H2,1-2H3,(H2,37,38,39,40,41,42)
• InChIKey: OSSPPHYLCKFTJE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	6.36
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]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?

The IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine (CID 86567957) is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine.

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

The canonical SMILES for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(N4CCOCC4)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-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?

The InChIKey is OSSPPHYLCKFTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N9O2/c1-3-47-25-18-27(35)26(28(36)19-25)20-45-30(22-4-5-22)21(2)29(43-45)32-41-33(39-23-6-10-37-11-7-23)31(44-14-16-46-17-15-44)34(42-32)40-24-8-12-38-13-9-24/h6-13,18-19,22H,3-5,14-17,20H2,1-2H3,(H2,37,38,39,40,41,42).

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

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 639.71 g/mol, XLogP of 6.36, 11 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]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 86567957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).