N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide

C31H28ClFN8O5 — CID 67470606

About N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide

N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide (PubChem CID 67470606) has the molecular formula C31H28ClFN8O5 and a molecular weight of 647.07 g/mol. Its IUPAC name is N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide.

Molecular Properties

• Compound Name: N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide
• PubChem CID: 67470606
• Molecular Formula: C31H28ClFN8O5
• Molecular Weight: 647.07 g/mol
• Exact Mass: 646.19
• IUPAC Name: N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide
• SMILES: COc1cc(OCCO)c(F)c(C(Nc2ccc(/C(N)=N/C(=O)c3ccccc3)cc2)c2nc(OCCl)n(-c3ncccn3)n2)c1
• InChI: InChI=1S/C31H28ClFN8O5/c1-44-22-16-23(25(33)24(17-22)45-15-14-42)26(28-39-31(46-18-32)41(40-28)30-35-12-5-13-36-30)37-21-10-8-19(9-11-21)27(34)38-29(43)20-6-3-2-4-7-20/h2-13,16-17,26,37,42H,14-15,18H2,1H3,(H2,34,38,43)
• InChIKey: WKSVFJVANKDNHV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 171.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.07
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide?

The IUPAC name of N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide (CID 67470606) is N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide.

What is the SMILES notation for N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide?

The canonical SMILES for N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide is COc1cc(OCCO)c(F)c(C(Nc2ccc(/C(N)=N/C(=O)c3ccccc3)cc2)c2nc(OCCl)n(-c3ncccn3)n2)c1.

What is the InChIKey of N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide?

The InChIKey is WKSVFJVANKDNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN8O5/c1-44-22-16-23(25(33)24(17-22)45-15-14-42)26(28-39-31(46-18-32)41(40-28)30-35-12-5-13-36-30)37-21-10-8-19(9-11-21)27(34)38-29(43)20-6-3-2-4-7-20/h2-13,16-17,26,37,42H,14-15,18H2,1H3,(H2,34,38,43).

What are the key properties of N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide?

N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide has a molecular weight of 647.07 g/mol, XLogP of 3.90, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-[[[5-(chloromethoxy)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]amino]phenyl]methylidene]benzamide is sourced from PubChem (CID 67470606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).