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

C38H42N6O9S — CID 18327362

IUPAC3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(=O)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C38H42N6O9S/c1-38(2,3)25-13-15-26(16-14-25)54(46,47)44-34-33(53-28-12-9-8-11-27(28)48-4)37(43-36(42-34)35-39-18-10-19-40-35)52-20-17-31(45)41-23-24-21-29(49-5)32(51-7)30(22-24)50-6/h8-16,18-19,21-22H,17,20,23H2,1-7H3,(H,41,45)(H,42,43,44)
InChIKeyBGFXUVBKKKHJFR-UHFFFAOYSA-N
MW758.85 g/mol
LogP5.94
Rot. Bonds16

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

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (PubChem CID 18327362) has the molecular formula C38H42N6O9S and a molecular weight of 758.85 g/mol. Its IUPAC name is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
PubChem CID18327362
Molecular FormulaC38H42N6O9S
Molecular Weight758.85 g/mol
Exact Mass758.27
IUPAC Name3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(=O)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C38H42N6O9S/c1-38(2,3)25-13-15-26(16-14-25)54(46,47)44-34-33(53-28-12-9-8-11-27(28)48-4)37(43-36(42-34)35-39-18-10-19-40-35)52-20-17-31(45)41-23-24-21-29(49-5)32(51-7)30(22-24)50-6/h8-16,18-19,21-22H,17,20,23H2,1-7H3,(H,41,45)(H,42,43,44)
InChIKeyBGFXUVBKKKHJFR-UHFFFAOYSA-N
XLogP5.94
TPSA182.21 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.85
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide (CID 18327362) is 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(=O)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
The InChIKey is BGFXUVBKKKHJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O9S/c1-38(2,3)25-13-15-26(16-14-25)54(46,47)44-34-33(53-28-12-9-8-11-27(28)48-4)37(43-36(42-34)35-39-18-10-19-40-35)52-20-17-31(45)41-23-24-21-29(49-5)32(51-7)30(22-24)50-6/h8-16,18-19,21-22H,17,20,23H2,1-7H3,(H,41,45)(H,42,43,44).
What are the key properties of 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide?
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide has a molecular weight of 758.85 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 13 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-[(3,4,5-trimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 18327362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).