3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide

C31H33N7O6S2 — CID 18327423

About 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide (PubChem CID 18327423) has the molecular formula C31H33N7O6S2 and a molecular weight of 663.78 g/mol. Its IUPAC name is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
• PubChem CID: 18327423
• Molecular Formula: C31H33N7O6S2
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.19
• IUPAC Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(=O)NC1=NCCS1
• InChI: InChI=1S/C31H33N7O6S2/c1-31(2,3)20-10-12-21(13-11-20)46(40,41)38-26-25(44-23-9-6-5-8-22(23)42-4)29(37-28(36-26)27-32-15-7-16-33-27)43-18-14-24(39)35-30-34-17-19-45-30/h5-13,15-16H,14,17-19H2,1-4H3,(H,34,35,39)(H,36,37,38)
• InChIKey: JBVLPWZMWJTZOP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 166.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	4.82
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-(4,5-dihydro-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide (CID 18327423) is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(=O)NC1=NCCS1.

What is the InChIKey of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide?

The InChIKey is JBVLPWZMWJTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O6S2/c1-31(2,3)20-10-12-21(13-11-20)46(40,41)38-26-25(44-23-9-6-5-8-22(23)42-4)29(37-28(36-26)27-32-15-7-16-33-27)43-18-14-24(39)35-30-34-17-19-45-30/h5-13,15-16H,14,17-19H2,1-4H3,(H,34,35,39)(H,36,37,38).

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

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide has a molecular weight of 663.78 g/mol, XLogP of 4.82, 11 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-(4,5-dihydro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 18327423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).