2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

C32H29N7O7S — CID 54286845

About 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate

2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (PubChem CID 54286845) has the molecular formula C32H29N7O7S and a molecular weight of 655.69 g/mol. Its IUPAC name is 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• PubChem CID: 54286845
• Molecular Formula: C32H29N7O7S
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.18
• IUPAC Name: 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C3CC3)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
• InChI: InChI=1S/C32H29N7O7S/c1-43-24-7-2-3-8-25(24)46-27-28(39-47(41,42)23-14-12-22(13-15-23)21-10-11-21)37-30(29-34-17-6-18-35-29)38-31(27)44-19-20-45-32(40)36-26-9-4-5-16-33-26/h2-9,12-18,21H,10-11,19-20H2,1H3,(H,33,36,40)(H,37,38,39)
• InChIKey: RUSIDUROLLQUFG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 176.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The IUPAC name of 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate (CID 54286845) is 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate.

What is the SMILES notation for 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The canonical SMILES for 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C3CC3)cc2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1.

What is the InChIKey of 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

The InChIKey is RUSIDUROLLQUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O7S/c1-43-24-7-2-3-8-25(24)46-27-28(39-47(41,42)23-14-12-22(13-15-23)21-10-11-21)37-30(29-34-17-6-18-35-29)38-31(27)44-19-20-45-32(40)36-26-9-4-5-16-33-26/h2-9,12-18,21H,10-11,19-20H2,1H3,(H,33,36,40)(H,37,38,39).

What are the key properties of 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate?

2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate has a molecular weight of 655.69 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-cyclopropylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-2-ylcarbamate is sourced from PubChem (CID 54286845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).