6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine

C53H53ClN10O9S2 — CID 158042941

About 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine

6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine (PubChem CID 158042941) has the molecular formula C53H53ClN10O9S2 and a molecular weight of 1073.65 g/mol. Its IUPAC name is 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine
• PubChem CID: 158042941
• Molecular Formula: C53H53ClN10O9S2
• Molecular Weight: 1073.65 g/mol
• Exact Mass: 1072.31
• IUPAC Name: 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine
• SMILES: C=CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)Nc2ccc(C(C)C)cc2)c1Oc1ccccc1OC.COc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H29N5O5S.C25H24ClN5O4S/c1-5-18-37-28-25(38-24-9-7-6-8-23(24)36-4)27(30-26(31-28)21-14-16-29-17-15-21)33-39(34,35)32-22-12-10-20(11-13-22)19(2)3;1-16(2)17-8-10-19(11-9-17)30-36(32,33)31-25-22(35-21-7-5-4-6-20(21)34-3)23(26)28-24(29-25)18-12-14-27-15-13-18/h5-17,19,32H,1,18H2,2-4H3,(H,30,31,33);4-16,30H,1-3H3,(H,28,29,31)
• InChIKey: FIOMQKQOLNGZER-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 239.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.65
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine?

The IUPAC name of 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine (CID 158042941) is 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine.

What is the SMILES notation for 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine?

The canonical SMILES for 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine is C=CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)Nc2ccc(C(C)C)cc2)c1Oc1ccccc1OC.COc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)Nc1ccc(C(C)C)cc1.

What is the InChIKey of 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine?

The InChIKey is FIOMQKQOLNGZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S.C25H24ClN5O4S/c1-5-18-37-28-25(38-24-9-7-6-8-23(24)36-4)27(30-26(31-28)21-14-16-29-17-15-21)33-39(34,35)32-22-12-10-20(11-13-22)19(2)3;1-16(2)17-8-10-19(11-9-17)30-36(32,33)31-25-22(35-21-7-5-4-6-20(21)34-3)23(26)28-24(29-25)18-12-14-27-15-13-18/h5-17,19,32H,1,18H2,2-4H3,(H,30,31,33);4-16,30H,1-3H3,(H,28,29,31).

What are the key properties of 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine?

6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 1073.65 g/mol, XLogP of 11.68, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-2-pyridin-4-ylpyrimidin-4-amine;5-(2-methoxyphenoxy)-N-[(4-propan-2-ylphenyl)sulfamoyl]-6-prop-2-enoxy-2-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 158042941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).