2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide

C28H31N7O6S — CID 69047082

IUPAC2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide
SMILESCOC(C(N)=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(S(C)(=O)=O)cc3)cc2)ncn1
InChIInChI=1S/C28H31N7O6S/c1-28(2,3)22-15-23(35(34-22)18-8-12-20(13-9-18)42(5,38)39)33-27(37)32-17-6-10-19(11-7-17)41-24-14-21(30-16-31-24)25(40-4)26(29)36/h6-16,25H,1-5H3,(H2,29,36)(H2,32,33,37)
InChIKeyMFZVLXNLERXMGU-UHFFFAOYSA-N
MW593.67 g/mol
LogP3.97
Rot. Bonds9

About 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide

2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide (PubChem CID 69047082) has the molecular formula C28H31N7O6S and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide.

Molecular Properties

Compound Name2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide
PubChem CID69047082
Molecular FormulaC28H31N7O6S
Molecular Weight593.67 g/mol
Exact Mass593.21
IUPAC Name2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide
SMILESCOC(C(N)=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(S(C)(=O)=O)cc3)cc2)ncn1
InChIInChI=1S/C28H31N7O6S/c1-28(2,3)22-15-23(35(34-22)18-8-12-20(13-9-18)42(5,38)39)33-27(37)32-17-6-10-19(11-7-17)41-24-14-21(30-16-31-24)25(40-4)26(29)36/h6-16,25H,1-5H3,(H2,29,36)(H2,32,33,37)
InChIKeyMFZVLXNLERXMGU-UHFFFAOYSA-N
XLogP3.97
TPSA180.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.67
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
CID 11526243
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea
CID 11721010
[1-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]-3,3-dimethylbutan-2-yl] carbamate
CID 67221458
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 11505249
1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11511705
1-[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706019
N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
CID 54588946
4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 58385407
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea
CID 11720866
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
5-amino-1-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]imidazole-4-carboxamide
CID 15986665

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide?
The IUPAC name of 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide (CID 69047082) is 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide.
What is the SMILES notation for 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide?
The canonical SMILES for 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide is COC(C(N)=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(S(C)(=O)=O)cc3)cc2)ncn1.
What is the InChIKey of 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide?
The InChIKey is MFZVLXNLERXMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O6S/c1-28(2,3)22-15-23(35(34-22)18-8-12-20(13-9-18)42(5,38)39)33-27(37)32-17-6-10-19(11-7-17)41-24-14-21(30-16-31-24)25(40-4)26(29)36/h6-16,25H,1-5H3,(H2,29,36)(H2,32,33,37).
What are the key properties of 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide?
2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide has a molecular weight of 593.67 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]pyrimidin-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 69047082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).