N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide

C27H31N7O5S — CID 143585416

IUPACN-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)CN)cc2)nc(-c2ncccn2)nc1OCCN
InChIInChI=1S/C27H31N7O5S/c1-27(2,17-29)18-9-11-19(12-10-18)40(35,36)34-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-13-28)33-25(32-23)24-30-14-6-15-31-24/h4-12,14-15H,13,16-17,28-29H2,1-3H3,(H,32,33,34)
InChIKeyXTKJZCMEAPTGRB-UHFFFAOYSA-N
MW565.66 g/mol
LogP3.11
Rot. Bonds12

About N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide

N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide (PubChem CID 143585416) has the molecular formula C27H31N7O5S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide
PubChem CID143585416
Molecular FormulaC27H31N7O5S
Molecular Weight565.66 g/mol
Exact Mass565.21
IUPAC NameN-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)CN)cc2)nc(-c2ncccn2)nc1OCCN
InChIInChI=1S/C27H31N7O5S/c1-27(2,17-29)18-9-11-19(12-10-18)40(35,36)34-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-13-28)33-25(32-23)24-30-14-6-15-31-24/h4-12,14-15H,13,16-17,28-29H2,1-3H3,(H,32,33,34)
InChIKeyXTKJZCMEAPTGRB-UHFFFAOYSA-N
XLogP3.11
TPSA177.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424
Bosentan potassium
CID 66744754
4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid
CID 18327376
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-pyrimidin-2-ylpropanamide
CID 18327368
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate
CID 54554341
methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate
CID 18327453
[2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate
CID 70639583
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(4-methoxyphenyl)propanamide
CID 57164630
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 18327443
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-(furan-2-yl)carbamate
CID 67770028
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
CID 70244290
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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide?
The IUPAC name of N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide (CID 143585416) is N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)CN)cc2)nc(-c2ncccn2)nc1OCCN.
What is the InChIKey of N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide?
The InChIKey is XTKJZCMEAPTGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O5S/c1-27(2,17-29)18-9-11-19(12-10-18)40(35,36)34-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-13-28)33-25(32-23)24-30-14-6-15-31-24/h4-12,14-15H,13,16-17,28-29H2,1-3H3,(H,32,33,34).
What are the key properties of N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide?
N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide has a molecular weight of 565.66 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 143585416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).