N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide

C31H31F2N11O3 — CID 86567975

About N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide

N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide (PubChem CID 86567975) has the molecular formula C31H31F2N11O3 and a molecular weight of 643.66 g/mol. Its IUPAC name is N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
• PubChem CID: 86567975
• Molecular Formula: C31H31F2N11O3
• Molecular Weight: 643.66 g/mol
• Exact Mass: 643.26
• IUPAC Name: N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncn4)c(NC(=O)COC)c(Nc4ccncn4)n3)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C31H31F2N11O3/c1-4-47-19-11-21(32)20(22(33)12-19)13-44-28(18-5-6-18)17(2)26(43-44)29-41-30(38-23-7-9-34-15-36-23)27(40-25(45)14-46-3)31(42-29)39-24-8-10-35-16-37-24/h7-12,15-16,18H,4-6,13-14H2,1-3H3,(H,40,45)(H2,34,35,36,37,38,39,41,42)
• InChIKey: QCIHGVATQNHQOF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 166.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide (CID 86567975) is N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide.

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

The canonical SMILES for N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncn4)c(NC(=O)COC)c(Nc4ccncn4)n3)c(C)c2C2CC2)c(F)c1.

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

The InChIKey is QCIHGVATQNHQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N11O3/c1-4-47-19-11-21(32)20(22(33)12-19)13-44-28(18-5-6-18)17(2)26(43-44)29-41-30(38-23-7-9-34-15-36-23)27(40-25(45)14-46-3)31(42-29)39-24-8-10-35-16-37-24/h7-12,15-16,18H,4-6,13-14H2,1-3H3,(H,40,45)(H2,34,35,36,37,38,39,41,42).

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

N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide has a molecular weight of 643.66 g/mol, XLogP of 4.90, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyrimidin-4-ylamino)pyrimidin-5-yl]-2-methoxyacetamide is sourced from PubChem (CID 86567975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).