(Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid

C36H37FN6O5 — CID 135466862

About (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid

(Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid (PubChem CID 135466862) has the molecular formula C36H37FN6O5 and a molecular weight of 652.73 g/mol. Its IUPAC name is (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid
• PubChem CID: 135466862
• Molecular Formula: C36H37FN6O5
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.28
• IUPAC Name: (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid
• SMILES: COc1ccc(C(NCC/C(CC(=O)O)=C(/F)Cn2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H37FN6O5/c1-23(2)33(46)41-35-40-32-31(34(47)42-35)38-22-43(32)21-29(37)24(20-30(44)45)18-19-39-36(25-10-6-4-7-11-25,26-12-8-5-9-13-26)27-14-16-28(48-3)17-15-27/h4-17,22-23,39H,18-21H2,1-3H3,(H,44,45)(H2,40,41,42,46,47)/b29-24-
• InChIKey: CKLLWAMPEBAJKH-OLFWJLLRSA-N
• XLogP: 5.39
• TPSA: 151.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid?

The IUPAC name of (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid (CID 135466862) is (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid.

What is the SMILES notation for (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid?

The canonical SMILES for (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid is COc1ccc(C(NCC/C(CC(=O)O)=C(/F)Cn2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid?

The InChIKey is CKLLWAMPEBAJKH-OLFWJLLRSA-N. The full InChI is InChI=1S/C36H37FN6O5/c1-23(2)33(46)41-35-40-32-31(34(47)42-35)38-22-43(32)21-29(37)24(20-30(44)45)18-19-39-36(25-10-6-4-7-11-25,26-12-8-5-9-13-26)27-14-16-28(48-3)17-15-27/h4-17,22-23,39H,18-21H2,1-3H3,(H,44,45)(H2,40,41,42,46,47)/b29-24-.

What are the key properties of (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid?

(Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid has a molecular weight of 652.73 g/mol, XLogP of 5.39, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid is sourced from PubChem (CID 135466862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).