6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine

C31H30BrN7O6S — CID 10122895

About 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine

6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine (PubChem CID 10122895) has the molecular formula C31H30BrN7O6S and a molecular weight of 708.60 g/mol. Its IUPAC name is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine
• PubChem CID: 10122895
• Molecular Formula: C31H30BrN7O6S
• Molecular Weight: 708.60 g/mol
• Exact Mass: 707.12
• IUPAC Name: 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCOc1ncc(Br)cn1
• InChI: InChI=1S/C31H30BrN7O6S/c1-20(2)21-8-10-24(11-9-21)38-46(40,41)39-29-27(45-26-7-5-4-6-25(26)42-3)30(37-28(36-29)22-12-14-33-15-13-22)43-16-17-44-31-34-18-23(32)19-35-31/h4-15,18-20,38H,16-17H2,1-3H3,(H,36,37,39)
• InChIKey: YSAYTYUCGQOQHZ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 159.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine?

The IUPAC name of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine (CID 10122895) is 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine.

What is the SMILES notation for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine?

The canonical SMILES for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine is COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCOc1ncc(Br)cn1.

What is the InChIKey of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine?

The InChIKey is YSAYTYUCGQOQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN7O6S/c1-20(2)21-8-10-24(11-9-21)38-46(40,41)39-29-27(45-26-7-5-4-6-25(26)42-3)30(37-28(36-29)22-12-14-33-15-13-22)43-16-17-44-31-34-18-23(32)19-35-31/h4-15,18-20,38H,16-17H2,1-3H3,(H,36,37,39).

What are the key properties of 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine?

6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 708.60 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 10122895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).