3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide

C39H50N6O6S — CID 54275622

About 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide (PubChem CID 54275622) has the molecular formula C39H50N6O6S and a molecular weight of 730.93 g/mol. Its IUPAC name is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide
• PubChem CID: 54275622
• Molecular Formula: C39H50N6O6S
• Molecular Weight: 730.93 g/mol
• Exact Mass: 730.35
• IUPAC Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCCN(C)CC2)nc1OCCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C39H50N6O6S/c1-27(2)30-13-8-9-14-31(30)40-34(46)21-26-50-37-35(51-33-16-11-10-15-32(33)49-7)36(41-38(42-37)45-23-12-22-44(6)24-25-45)43-52(47,48)29-19-17-28(18-20-29)39(3,4)5/h8-11,13-20,27H,12,21-26H2,1-7H3,(H,40,46)(H,41,42,43)
• InChIKey: RNFIOFPAYYVWFO-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.93
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide?

The IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide (CID 54275622) is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide.

What is the SMILES notation for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide?

The canonical SMILES for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCCN(C)CC2)nc1OCCC(=O)Nc1ccccc1C(C)C.

What is the InChIKey of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide?

The InChIKey is RNFIOFPAYYVWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N6O6S/c1-27(2)30-13-8-9-14-31(30)40-34(46)21-26-50-37-35(51-33-16-11-10-15-32(33)49-7)36(41-38(42-37)45-23-12-22-44(6)24-25-45)43-52(47,48)29-19-17-28(18-20-29)39(3,4)5/h8-11,13-20,27H,12,21-26H2,1-7H3,(H,40,46)(H,41,42,43).

What are the key properties of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide?

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide has a molecular weight of 730.93 g/mol, XLogP of 7.05, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]oxy-N-(2-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 54275622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).