3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide

C32H32N8O6S — CID 18327368

About 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide (PubChem CID 18327368) has the molecular formula C32H32N8O6S and a molecular weight of 656.73 g/mol. Its IUPAC name is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide
• PubChem CID: 18327368
• Molecular Formula: C32H32N8O6S
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.22
• IUPAC Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(=O)Nc1ncccn1
• InChI: InChI=1S/C32H32N8O6S/c1-32(2,3)21-11-13-22(14-12-21)47(42,43)40-27-26(46-24-10-6-5-9-23(24)44-4)30(39-29(38-27)28-33-16-7-17-34-28)45-20-15-25(41)37-31-35-18-8-19-36-31/h5-14,16-19H,15,20H2,1-4H3,(H,38,39,40)(H,35,36,37,41)
• InChIKey: NMXSYNQKNIJGMW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 180.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide?

The IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide (CID 18327368) is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide.

What is the SMILES notation for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide?

The canonical SMILES for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(=O)Nc1ncccn1.

What is the InChIKey of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide?

The InChIKey is NMXSYNQKNIJGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O6S/c1-32(2,3)21-11-13-22(14-12-21)47(42,43)40-27-26(46-24-10-6-5-9-23(24)44-4)30(39-29(38-27)28-33-16-7-17-34-28)45-20-15-25(41)37-31-35-18-8-19-36-31/h5-14,16-19H,15,20H2,1-4H3,(H,38,39,40)(H,35,36,37,41).

What are the key properties of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide?

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide has a molecular weight of 656.73 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 18327368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).